Difference between revisions of "Rizzo Lab Publications"

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# Bausch, J. W.; '''Rizzo, R. C.'''; Sneddon, L. G.; Wille, A. E.; Williams, R. E. An ''Ab Initio''/IGLO/NMR Investigation of ''nido''-C<sub>4</sub>B<sub>7</sub>H<sub>11</sub> Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns. ''Inorg. Chem.'', '''1996''', ''35'', 131-135 [http://dx.doi.org/10.1021/ic9506724 DOI]  PMID: 11666174
 
# Bausch, J. W.; '''Rizzo, R. C.'''; Sneddon, L. G.; Wille, A. E.; Williams, R. E. An ''Ab Initio''/IGLO/NMR Investigation of ''nido''-C<sub>4</sub>B<sub>7</sub>H<sub>11</sub> Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns. ''Inorg. Chem.'', '''1996''', ''35'', 131-135 [http://dx.doi.org/10.1021/ic9506724 DOI]  PMID: 11666174
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# '''Rizzo, R. C.'''; Jorgensen, W. L. OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem. ''J. Am. Chem. Soc.'', '''1999''', ''121'', 4827-4836 [http://dx.doi.org/10.1021/ja984106u DOI]
 
# '''Rizzo, R. C.'''; Jorgensen, W. L. OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem. ''J. Am. Chem. Soc.'', '''1999''', ''121'', 4827-4836 [http://dx.doi.org/10.1021/ja984106u DOI]
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# '''Rizzo, R. C.'''; Wang, D.-P.; Tirado-Rives, J.; Jorgensen, W. L. Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles. ''J. Am. Chem. Soc.'', '''2000''', ''122'', 12898-12900 [http://dx.doi.org/10.1021/ja003113r DOI]
 
# '''Rizzo, R. C.'''; Wang, D.-P.; Tirado-Rives, J.; Jorgensen, W. L. Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles. ''J. Am. Chem. Soc.'', '''2000''', ''122'', 12898-12900 [http://dx.doi.org/10.1021/ja003113r DOI]
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# '''Rizzo, R. C.'''; Tirado-Rives, J.; Jorgensen, W. L. Estimation of Binding Affinities for HEPT and Nevirapine Analogues with HIV-1 Reverse Transcriptase via Monte Carlo Simulations. ''J. Med. Chem.'', '''2001''', ''44'', 145-154 [http://dx.doi.org/10.1021/jm000255n DOI] PMID: 11170624
 
# '''Rizzo, R. C.'''; Tirado-Rives, J.; Jorgensen, W. L. Estimation of Binding Affinities for HEPT and Nevirapine Analogues with HIV-1 Reverse Transcriptase via Monte Carlo Simulations. ''J. Med. Chem.'', '''2001''', ''44'', 145-154 [http://dx.doi.org/10.1021/jm000255n DOI] PMID: 11170624
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# Jorgensen, W. L.; Plount-Price, M. L.; Price, D. J.; '''Rizzo, R. C.'''; Wang, D.-P.; Pierce, A. C.; Tirado-Rives, J. COX-2, SRC SH2 Domain, HIV Reverse Transcriptase, and Thrombin: Computational Approaches to Drug Design., In ''Free Energy Calculations in Rational Drug Design'', M. R. Reddy and M. D. Elion, Eds., Kluwer: New York, '''2001'''; Chapter 15, 299-316
 
# Jorgensen, W. L.; Plount-Price, M. L.; Price, D. J.; '''Rizzo, R. C.'''; Wang, D.-P.; Pierce, A. C.; Tirado-Rives, J. COX-2, SRC SH2 Domain, HIV Reverse Transcriptase, and Thrombin: Computational Approaches to Drug Design., In ''Free Energy Calculations in Rational Drug Design'', M. R. Reddy and M. D. Elion, Eds., Kluwer: New York, '''2001'''; Chapter 15, 299-316
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# Wang, D.-P.; '''Rizzo, R. C.'''; Tirado-Rives, J.; Jorgensen, W. L. Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the Binding of NNRTIs. ''Bioorg. Med. Chem. Lett.'', '''2001''', ''11'', 2799-2802 [http://dx.doi.org/10.1016/S0960-894X(01)00510-8 DOI] PMID: 11597403
 
# Wang, D.-P.; '''Rizzo, R. C.'''; Tirado-Rives, J.; Jorgensen, W. L. Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the Binding of NNRTIs. ''Bioorg. Med. Chem. Lett.'', '''2001''', ''11'', 2799-2802 [http://dx.doi.org/10.1016/S0960-894X(01)00510-8 DOI] PMID: 11597403
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# Zhou, R.; Friesner, R. A.; Ghosh, A.; '''Rizzo, R. C.'''; Jorgensen, W. L.; Levy, R. M. New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model. ''J. Phys. Chem. B'', '''2001''', ''105'', 10388-10397 [http://dx.doi.org/10.1021/jp011480z DOI]
 
# Zhou, R.; Friesner, R. A.; Ghosh, A.; '''Rizzo, R. C.'''; Jorgensen, W. L.; Levy, R. M. New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model. ''J. Phys. Chem. B'', '''2001''', ''105'', 10388-10397 [http://dx.doi.org/10.1021/jp011480z DOI]
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# '''Rizzo, R. C.'''; Blagović, M. U.; Wang, D.-P.; Watkins, E. K.; Smith, M. B. K.; Smith, R. H. Jr.; Tirado-Rives, J.; Jorgensen, W. L. Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations. ''J. Med. Chem.'', '''2002''', ''45'', 2970-2987 [http://dx.doi.org/10.1021/jm010580q DOI] PMID: 12086483
 
# '''Rizzo, R. C.'''; Blagović, M. U.; Wang, D.-P.; Watkins, E. K.; Smith, M. B. K.; Smith, R. H. Jr.; Tirado-Rives, J.; Jorgensen, W. L. Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations. ''J. Med. Chem.'', '''2002''', ''45'', 2970-2987 [http://dx.doi.org/10.1021/jm010580q DOI] PMID: 12086483
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# Smith, M. B. K.; Hose, B. M.; Hawkins, A.; Lipchock, J.; Farnsworth, D. W.; '''Rizzo, R. C.'''; Tirado-Rives, J.; Arnold, E.; Zhang, W.; Hughes, S. H.; Jorgensen, W. L.; Michejda, C. J.; Smith, R. H. Jr. Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogues. ''J. Med. Chem.'', '''2003''', ''46'', 1940-1947 [http://dx.doi.org/10.1021/jm020271f DOI] PMID: 12723956
 
# Smith, M. B. K.; Hose, B. M.; Hawkins, A.; Lipchock, J.; Farnsworth, D. W.; '''Rizzo, R. C.'''; Tirado-Rives, J.; Arnold, E.; Zhang, W.; Hughes, S. H.; Jorgensen, W. L.; Michejda, C. J.; Smith, R. H. Jr. Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogues. ''J. Med. Chem.'', '''2003''', ''46'', 1940-1947 [http://dx.doi.org/10.1021/jm020271f DOI] PMID: 12723956
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# '''Rizzo, R. C.'''; Toba, S.; Kuntz, I. D. A Molecular Basis for the Selectivity of Thiadiazole Urea Inhibitors with Stromelysin-1 and Gelatinase-A from Generalized Born Molecular Dynamics Simulations. ''J. Med. Chem.'', '''2004''', ''47'', 3065-3074 [http://dx.doi.org/10.1021/jm030570k DOI] PMID: 15163188
 
# '''Rizzo, R. C.'''; Toba, S.; Kuntz, I. D. A Molecular Basis for the Selectivity of Thiadiazole Urea Inhibitors with Stromelysin-1 and Gelatinase-A from Generalized Born Molecular Dynamics Simulations. ''J. Med. Chem.'', '''2004''', ''47'', 3065-3074 [http://dx.doi.org/10.1021/jm030570k DOI] PMID: 15163188
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# '''Rizzo, R. C.'''; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods:  Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139 [http://dx.doi.org/10.1021/ct050097l DOI]
 
# '''Rizzo, R. C.'''; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods:  Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139 [http://dx.doi.org/10.1021/ct050097l DOI]
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# Hornak, V.; Okur, A.; '''Rizzo, R. C.'''; Simmerling, C. HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations. Proc. ''Natl. Acad. Sci. U.S.A.'', '''2006''', ''103'', 915-920 [http://dx.doi.org/10.1073/pnas.0508452103 DOI] PMID: 16418268
 
# Hornak, V.; Okur, A.; '''Rizzo, R. C.'''; Simmerling, C. HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations. Proc. ''Natl. Acad. Sci. U.S.A.'', '''2006''', ''103'', 915-920 [http://dx.doi.org/10.1073/pnas.0508452103 DOI] PMID: 16418268
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# Hornak, V.; Okur, A.; '''Rizzo, R. C.'''; Simmerling, C. HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State. ''J. Am. Chem. Soc.'', '''2006''', ''128'', 2812-2813 [http://dx.doi.org/10.1021/ja058211x DOI] PMID: 16506755
 
# Hornak, V.; Okur, A.; '''Rizzo, R. C.'''; Simmerling, C. HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State. ''J. Am. Chem. Soc.'', '''2006''', ''128'', 2812-2813 [http://dx.doi.org/10.1021/ja058211x DOI] PMID: 16506755
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# Moustakas, D. T.; Lang, P. T.; Pegg, S.; Pettersen, E.; Kuntz, I. D.; Broojimans, N.; '''Rizzo, R. C.''' Development and Validation of a Modular, Extensible Docking Program: DOCK 5. ''J. Comput. Aided Mol. Des.'', '''2006''', ''20'', 601-619 [http://dx.doi.org/10.1007/s10822-006-9060-4 DOI] PMID: 17149653
 
# Moustakas, D. T.; Lang, P. T.; Pegg, S.; Pettersen, E.; Kuntz, I. D.; Broojimans, N.; '''Rizzo, R. C.''' Development and Validation of a Modular, Extensible Docking Program: DOCK 5. ''J. Comput. Aided Mol. Des.'', '''2006''', ''20'', 601-619 [http://dx.doi.org/10.1007/s10822-006-9060-4 DOI] PMID: 17149653
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# Strockbine, B.; '''Rizzo, R. C.''' Binding of Anti-Fusion Peptides with HIVgp41 from Molecular Dynamics Simulations: Quantitative Correlation with Experiment. ''Proteins: Struct. Func. Bioinformatics'', '''2007''', ''67'', 630-642 [http://dx.doi.org/10.1002/prot.21301 DOI] PMID: 17335007
 
# Strockbine, B.; '''Rizzo, R. C.''' Binding of Anti-Fusion Peptides with HIVgp41 from Molecular Dynamics Simulations: Quantitative Correlation with Experiment. ''Proteins: Struct. Func. Bioinformatics'', '''2007''', ''67'', 630-642 [http://dx.doi.org/10.1002/prot.21301 DOI] PMID: 17335007
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# Chachra, R.; '''Rizzo, R. C.''' Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations. ''J. Chem. Theory Comput.'', '''2008''', ''4'', 1526-1540 [http://dx.doi.org/10.1021/ct800068v DOI]
 
# Chachra, R.; '''Rizzo, R. C.''' Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations. ''J. Chem. Theory Comput.'', '''2008''', ''4'', 1526-1540 [http://dx.doi.org/10.1021/ct800068v DOI]
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# Carrascal, N.; '''Rizzo, R. C.''' Calculation of Binding Free Energies for Non-zinc Chelating Pyrimidine Dicarboxamide Inhibitors with MMP-13. ''Bioorg. Med. Chem. Lett.'', '''2009''', ''19'', 47-50  [http://dx.doi.org/10.1016/j.bmcl.2008.11.038 DOI] PMID: 19042129
 
# Carrascal, N.; '''Rizzo, R. C.''' Calculation of Binding Free Energies for Non-zinc Chelating Pyrimidine Dicarboxamide Inhibitors with MMP-13. ''Bioorg. Med. Chem. Lett.'', '''2009''', ''19'', 47-50  [http://dx.doi.org/10.1016/j.bmcl.2008.11.038 DOI] PMID: 19042129
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# Lang, P.T.; Brozell, S.R.; Mukherjee, S.; Pettersen, E.; Meng, E.; Thomas, V.; '''Rizzo, R. C.'''; Case, D. A.; James, T. L.; Kuntz, I. D. DOCK 6: Combining Techniques to Model RNA-Small Molecule Complexes. ''RNA'', '''2009''', ''15'', 1219-1230  [http://dx.doi.org/10.1261/rna.1563609 DOI] PMID: 19369428
 
# Lang, P.T.; Brozell, S.R.; Mukherjee, S.; Pettersen, E.; Meng, E.; Thomas, V.; '''Rizzo, R. C.'''; Case, D. A.; James, T. L.; Kuntz, I. D. DOCK 6: Combining Techniques to Model RNA-Small Molecule Complexes. ''RNA'', '''2009''', ''15'', 1219-1230  [http://dx.doi.org/10.1261/rna.1563609 DOI] PMID: 19369428
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# Balius, T.E.; '''Rizzo, R. C.''' Quantitative Prediction of Fold Resistance for Inhibitors of EGFR. ''Biochemistry'', '''2009''', ''48'', 8435-8448  [http://dx.doi.org/10.1021/bi900729a DOI] PMID: 19627157
 
# Balius, T.E.; '''Rizzo, R. C.''' Quantitative Prediction of Fold Resistance for Inhibitors of EGFR. ''Biochemistry'', '''2009''', ''48'', 8435-8448  [http://dx.doi.org/10.1021/bi900729a DOI] PMID: 19627157
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# McGillick, B. E.; Balius, T.E.; Mukherjee, S.; '''Rizzo, R. C.''' Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20. ''Biochemistry'', '''2010''', ''49'', 3575-3592  [http://dx.doi.org/10.1021/bi901915g DOI] PMID: 20230061
 
# McGillick, B. E.; Balius, T.E.; Mukherjee, S.; '''Rizzo, R. C.''' Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20. ''Biochemistry'', '''2010''', ''49'', 3575-3592  [http://dx.doi.org/10.1021/bi901915g DOI] PMID: 20230061
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# Mukherjee, S.; Balius, T.E.; '''Rizzo, R. C.''' Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. ''J. Chem. Inf. Model'', '''2010''', ''50'', 1986-2000 [http://dx.doi.org/10.1021/ci1001982 DOI] PMID: 21033739
 
# Mukherjee, S.; Balius, T.E.; '''Rizzo, R. C.''' Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. ''J. Chem. Inf. Model'', '''2010''', ''50'', 1986-2000 [http://dx.doi.org/10.1021/ci1001982 DOI] PMID: 21033739
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# Balius, T. E.; Mukherjee, S.; '''Rizzo, R. C.''' Implementation and Evaluation of a Docking-rescoring Method using Molecular Footprint Comparisons. ''J. Comput. Chem.'', '''2011''', ''32'', 2273-2289 [http://dx.doi.org/10.1002/jcc.21814 DOI] PMID: 21541962  
 
# Balius, T. E.; Mukherjee, S.; '''Rizzo, R. C.''' Implementation and Evaluation of a Docking-rescoring Method using Molecular Footprint Comparisons. ''J. Comput. Chem.'', '''2011''', ''32'', 2273-2289 [http://dx.doi.org/10.1002/jcc.21814 DOI] PMID: 21541962  
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# Dufour, A.; Sampson, N. S.; Li, J.; Kuscu, C.; '''Rizzo, R. C.'''; DeLeon, J. L.; Zhi, J.; Jaber, N.; Liu, E.; Zucker, S.; Cao, J. Small-molecule anticancer compounds selectively target the hemopexin domain of matrix metalloproteinase-9. ''Cancer Res.'', '''2011''', ''71'', 4977-4988 [http://dx.doi.org/10.1158/0008-5472.CAN-10-4552 DOI] PMID: 21646471  
 
# Dufour, A.; Sampson, N. S.; Li, J.; Kuscu, C.; '''Rizzo, R. C.'''; DeLeon, J. L.; Zhi, J.; Jaber, N.; Liu, E.; Zucker, S.; Cao, J. Small-molecule anticancer compounds selectively target the hemopexin domain of matrix metalloproteinase-9. ''Cancer Res.'', '''2011''', ''71'', 4977-4988 [http://dx.doi.org/10.1158/0008-5472.CAN-10-4552 DOI] PMID: 21646471  
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# Huang, Y.; '''Rizzo, R. C.''' A Water-based Mechanism of Specificity and Resistance for Lapatinib with ErbB Family Kinases, ''Biochemistry'', '''2012''', ''51'', 2390-2406 [http://dx.doi.org/10.1021/bi2016553 DOI] PMID: 22352796
 
# Huang, Y.; '''Rizzo, R. C.''' A Water-based Mechanism of Specificity and Resistance for Lapatinib with ErbB Family Kinases, ''Biochemistry'', '''2012''', ''51'', 2390-2406 [http://dx.doi.org/10.1021/bi2016553 DOI] PMID: 22352796
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# Holden, P. M.; Kaur, H.; Gochin, M.; '''Rizzo, R. C.''' Footprint-based identification of HIVgp41 inhibitors, ''Bioorg. Med. Chem. Lett.'', '''2012''', ''22'', 3011–3016 [http://dx.doi.org/10.1016/j.bmcl.2012.02.017 DOI] PMID: 22425565
 
# Holden, P. M.; Kaur, H.; Gochin, M.; '''Rizzo, R. C.''' Footprint-based identification of HIVgp41 inhibitors, ''Bioorg. Med. Chem. Lett.'', '''2012''', ''22'', 3011–3016 [http://dx.doi.org/10.1016/j.bmcl.2012.02.017 DOI] PMID: 22425565
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# Brozell, S. R.; Mukherjee, S.; Balius, T. E.; Roe, D. R.; Case, D. A.; '''Rizzo, R. C.''' Evaluation of DOCK 6 as a Pose Generation and Database Enrichment Tool, ''J. Comput-Aided Mol. Des.'', '''2012''', ''26'', 749-773 [http://dx.doi.org/10.1007/s10822-012-9565-y DOI] PMID: 22569593  
 
# Brozell, S. R.; Mukherjee, S.; Balius, T. E.; Roe, D. R.; Case, D. A.; '''Rizzo, R. C.''' Evaluation of DOCK 6 as a Pose Generation and Database Enrichment Tool, ''J. Comput-Aided Mol. Des.'', '''2012''', ''26'', 749-773 [http://dx.doi.org/10.1007/s10822-012-9565-y DOI] PMID: 22569593  
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# Allen, W. J.; '''Rizzo, R. C.''' Computer-Aided Approaches for Targeting HIVgp41, ''Biology'', '''2012''', ''1'', 311-338 [http://dx.doi.org/10.3390/biology1020311 DOI] PMID: 23730525
 
# Allen, W. J.; '''Rizzo, R. C.''' Computer-Aided Approaches for Targeting HIVgp41, ''Biology'', '''2012''', ''1'', 311-338 [http://dx.doi.org/10.3390/biology1020311 DOI] PMID: 23730525
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# Berger, W. T.; Ralph, B. P.; Kaczocha, M.; Sun, J.; Balius. T. E.; '''Rizzo, R. C.'''; Haj-Dahmane, S.; Ojima, I.; Deutsch, D. G. Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters - A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs, ''PLoS ONE'', '''2012''', ''7'', e50968 [http://dx.doi.org/10.1371/journal.pone.0050968 DOI] PMID: 23236415
 
# Berger, W. T.; Ralph, B. P.; Kaczocha, M.; Sun, J.; Balius. T. E.; '''Rizzo, R. C.'''; Haj-Dahmane, S.; Ojima, I.; Deutsch, D. G. Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters - A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs, ''PLoS ONE'', '''2012''', ''7'', e50968 [http://dx.doi.org/10.1371/journal.pone.0050968 DOI] PMID: 23236415
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# Balius, T. E.; Allen, W. J.; Mukherjee, S.; '''Rizzo, R. C.''' Grid-based Molecular Footprint Comparison Method for Docking and De Novo Design: Application to HIVgp41, ''J. Comput. Chem.'', '''2013''', ''34'', 1226-1240 [http://dx.doi.org/10.1002/jcc.23245 DOI] PMID: 23436713
 
# Balius, T. E.; Allen, W. J.; Mukherjee, S.; '''Rizzo, R. C.''' Grid-based Molecular Footprint Comparison Method for Docking and De Novo Design: Application to HIVgp41, ''J. Comput. Chem.'', '''2013''', ''34'', 1226-1240 [http://dx.doi.org/10.1002/jcc.23245 DOI] PMID: 23436713
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# Furt, F.; Allen, W. J.; Widhalm, J. R.; Madzelan, P.; '''Rizzo, R. C.'''; Basset, G.; Wilson, M. A. Functional Convergence of Structurally Distinct Thioesterases from Cyanobacteria and Plants Involved in Phylloquinone Biosynthesis, ''Acta Cryst.'', '''2013''', ''D69'', 1876-1888 [http://dx.doi.org/10.1107/S0907444913015771 DOI] PMID: 24100308
 
# Furt, F.; Allen, W. J.; Widhalm, J. R.; Madzelan, P.; '''Rizzo, R. C.'''; Basset, G.; Wilson, M. A. Functional Convergence of Structurally Distinct Thioesterases from Cyanobacteria and Plants Involved in Phylloquinone Biosynthesis, ''Acta Cryst.'', '''2013''', ''D69'', 1876-1888 [http://dx.doi.org/10.1107/S0907444913015771 DOI] PMID: 24100308
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# Holden, P. M.; Allen, W. J.; Gochin, M.; '''Rizzo, R. C.''' Strategies for Lead Discovery: Application of Footprint Similarity Targeting HIVgp41, ''Bioorg. Med. Chem.'', '''2014''', ''22'', 651-661 [http://dx.doi.org/10.1016/j.bmc.2013.10.022 DOI] PMID: 24315195
 
# Holden, P. M.; Allen, W. J.; Gochin, M.; '''Rizzo, R. C.''' Strategies for Lead Discovery: Application of Footprint Similarity Targeting HIVgp41, ''Bioorg. Med. Chem.'', '''2014''', ''22'', 651-661 [http://dx.doi.org/10.1016/j.bmc.2013.10.022 DOI] PMID: 24315195
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# Allen, W. J.; '''Rizzo, R. C.''' Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design, ''J. Chem. Inf. Model.'', '''2014''', ''54'', 518-529 [http://dx.doi.org/10.1021/ci400534h DOI] PMID: 24410429  
 
# Allen, W. J.; '''Rizzo, R. C.''' Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design, ''J. Chem. Inf. Model.'', '''2014''', ''54'', 518-529 [http://dx.doi.org/10.1021/ci400534h DOI] PMID: 24410429  
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# Kaczocha, M.; Rebecchi, M. J.; Ralph, B. P.; Teng, Y. G.; Berger, W. T.; Galbavy, W.; Elmes, M. W.; Glaser, S. T.; Wang, L.; '''Rizzo, R. C.'''; Deutsch, D. G.; Ojima, I. Inhibition of Fatty Acid Binding Proteins Elevates Brain Anandamide Levels and Produces Analgesia, ''PLoS One'', '''2014''', ''9'', e94200 [http://dx.doi.org/10.1371/journal.pone.0094200 DOI] PMID: 24705380
 
# Kaczocha, M.; Rebecchi, M. J.; Ralph, B. P.; Teng, Y. G.; Berger, W. T.; Galbavy, W.; Elmes, M. W.; Glaser, S. T.; Wang, L.; '''Rizzo, R. C.'''; Deutsch, D. G.; Ojima, I. Inhibition of Fatty Acid Binding Proteins Elevates Brain Anandamide Levels and Produces Analgesia, ''PLoS One'', '''2014''', ''9'', e94200 [http://dx.doi.org/10.1371/journal.pone.0094200 DOI] PMID: 24705380
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# Jiang, L.; '''Rizzo, R. C.''' Pharmacophore-Based Similarity Scoring for DOCK, ''J. Phys. Chem. B.'', '''2015''', ''119'', 1083-1102 [http://dx.doi.org/10.1021/jp506555w DOI] PMID: 25229837
 
# Jiang, L.; '''Rizzo, R. C.''' Pharmacophore-Based Similarity Scoring for DOCK, ''J. Phys. Chem. B.'', '''2015''', ''119'', 1083-1102 [http://dx.doi.org/10.1021/jp506555w DOI] PMID: 25229837
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# Allen, W. J.; Balius, T. E.; Mukherjee, S.; Brozell, S. R.; Moustakas, D. T.; Lang, P. T.; Case, D. A.; Kuntz, I. D.; '''Rizzo, R. C.''' DOCK 6: Impact of New Features and Current Docking Performance, ''J. Comput. Chem.'', '''2015''', ''36'', 1132-1156 [http://dx.doi.org/10.1002/jcc.23905 DOI] PMID: 25914306
 
# Allen, W. J.; Balius, T. E.; Mukherjee, S.; Brozell, S. R.; Moustakas, D. T.; Lang, P. T.; Case, D. A.; Kuntz, I. D.; '''Rizzo, R. C.''' DOCK 6: Impact of New Features and Current Docking Performance, ''J. Comput. Chem.'', '''2015''', ''36'', 1132-1156 [http://dx.doi.org/10.1002/jcc.23905 DOI] PMID: 25914306
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# Allen, W. J.; Yi, H. A.; Gochin, M.; Jacobs, A.; '''Rizzo, R. C.''' Small Molecule Inhibitors of HIVgp41 N-heptad Repeat Trimer Formation, ''Bioorg. Med. Chem. Lett.'', '''2015''', ''25'', 2853-2859. [http://dx.doi.org/10.1016/j.bmcl.2015.04.067 DOI] PMID: 26013847
 
# Allen, W. J.; Yi, H. A.; Gochin, M.; Jacobs, A.; '''Rizzo, R. C.''' Small Molecule Inhibitors of HIVgp41 N-heptad Repeat Trimer Formation, ''Bioorg. Med. Chem. Lett.'', '''2015''', ''25'', 2853-2859. [http://dx.doi.org/10.1016/j.bmcl.2015.04.067 DOI] PMID: 26013847
−
 
 
# Airola, M. V.; Allen, W. J.; Pulkoski-Gross, M. J.; Obeid, L. M.; '''Rizzo, R. C.'''; Hannun, Y. A. Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase, ''Structure'', '''2015''', ''23'', 1482-1491. [http://dx.doi.org/10.1016/j.str.2015.06.013 DOI] PMID: 26190575
 
# Airola, M. V.; Allen, W. J.; Pulkoski-Gross, M. J.; Obeid, L. M.; '''Rizzo, R. C.'''; Hannun, Y. A. Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase, ''Structure'', '''2015''', ''23'', 1482-1491. [http://dx.doi.org/10.1016/j.str.2015.06.013 DOI] PMID: 26190575
−
 
 
# Teng, Y. H.; Berger, W. T.; Nesbitt, N. M.; Kumar, K.; Balius, T. E.; '''Rizzo, R. C.'''; Tonge, P. J.; Ojima, I.; Swaminathan, S. Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotypr A, ''Bioorg. Med. Chem.'', '''2015''', ''23(17)'', 5489-95. [http://dx.doi.org/10.1016/j.bmc.2015.07.040 DOI] PMID: 26275678
 
# Teng, Y. H.; Berger, W. T.; Nesbitt, N. M.; Kumar, K.; Balius, T. E.; '''Rizzo, R. C.'''; Tonge, P. J.; Ojima, I.; Swaminathan, S. Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotypr A, ''Bioorg. Med. Chem.'', '''2015''', ''23(17)'', 5489-95. [http://dx.doi.org/10.1016/j.bmc.2015.07.040 DOI] PMID: 26275678
−
 
 
# Yi, H. A.; Fochtman, B. C.; '''Rizzo, R. C.'''; Jacobs, A. Inhibition of HIV entry by targeting the envelope transmembrane subunit gp41, ''Curr. HIV Res.'', '''2016''', ''14'', 283-294. [http://dx.doi.org/10.2174/1570162X14999160224103908 DOI] PMCID: PMC4909398
 
# Yi, H. A.; Fochtman, B. C.; '''Rizzo, R. C.'''; Jacobs, A. Inhibition of HIV entry by targeting the envelope transmembrane subunit gp41, ''Curr. HIV Res.'', '''2016''', ''14'', 283-294. [http://dx.doi.org/10.2174/1570162X14999160224103908 DOI] PMCID: PMC4909398
−
 
+
#Zhou, Y.; McGillick, B. E.; Teng, Y. H.; Haranahalli, K; Ojima, I; Subramanyam, S.; '''Rizzo, R. C.''' Identification of Small Molecule Inhibitors of Botulinum Neurotoxin Serotype E via Footprint Similarity, ''Bioorg. Med. Chem.'', '''2016''', ''24'', 4875–4889 [http://dx.doi.org/10.1016/j.bmc.2016.07.031 DOI]  PMID: 27543389   
−
#Zhou, Y.; McGillick, B. E.; Teng, Y. H.; Haranahalli, K; Ojima, I; Subramanyam, S.; Rizzo, R. C. Identification of Small Molecule Inhibitors of Botulinum Neurotoxin Serotype E via Footprint Similarity, Bioorg. Med. Chem., 2016, 24, 4875–4889 [http://dx.doi.org/10.1016/j.bmc.2016.07.031 DOI]  PMID: 27543389   
+
#Peng, X.; Studholme, K.; Kanjiya, M. P.; Luk, J.; Bogdan, D.; Elmes, M. W.; Carbonetti, G.; Tong, S.; Teng, Y. H.; '''Rizzo, R.C.'''; Li, H.; Deutsch, D. G.; Ojima, I.; Rebecchi, M. J.; Puopolo, M.; Kaczocha, M. Fatty acid binding protein inhibition produces analgesic effects through peripheral and central mechanisms. ''Molecular Pain'', '''2017''', ''13'', 1-16 [http://dx.doi.org/10.1177/1744806917697007 DOI] PMCID: PMC5407663
−
 
+
#McGee, T. D.; Yi, H. A.; Allen, W. J.; Jacobs, A.; '''Rizzo, R. C.''' Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-Heptad repeat trimer, ''Bioorg. Med. Chem. Lett.,'' ''2017'', ''27'', 3177–3184 [http://dx.doi.org/10.1016/j.bmcl.2017.05.020 DOI]  PMCID: PMC5551449   
−
#Peng, X.; Studholme, K.; Kanjiya, M. P.; Luk, J.; Bogdan, D.; Elmes, M. W.; Carbonetti, G.; Tong, S.; Teng, Y. H.; Rizzo, R.C.; Li, H.; Deutsch, D. G.; Ojima, I.; Rebecchi, M. J.; Puopolo, M.; Kaczocha, M. Fatty acid binding protein inhibition produces analgesic effects through peripheral and central mechanisms. Molecular Pain, 2017, 13, 1-16 [http://dx.doi.org/10.1177/1744806917697007 DOI] PMCID: PMC5407663
+
#Hsu, Hao-Chi; Tong, S; Zhou, Y; Elmes, M; Wang, L; Yan, S; Kaczocha, M; Deutsch, D. G.; '''Rizzo, R. C.'''; Ojima, I; Li, H The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites, ''Biochemistry'', '''2017''', ''56'', 3454–3462 [http://dx.doi.org/10.1021/acs.biochem.7b00194 DOI]  PMCID: PMC5884075  
−
#McGee, T. D.; Yi, H. A.; Allen, W. J.; Jacobs, A.; Rizzo, R. C. Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-Heptad repeat trimer, Bioorg. Med. Chem. Lett., 2017, 27, 3177–3184 [http://dx.doi.org/10.1016/j.bmcl.2017.05.020 DOI]  PMCID: PMC5551449   
+
#Allen, W. J.; Fochtman, B. C.; Balius, T. E.; '''Rizzo, R. C.''' Customizable de novo Design Strategies for DOCK: Application to HIVgp41 and Other Therapeutic Targets, ''J. Comput. Chem.'', '''2017''', ''38'', 2641–2663 [http://dx.doi.org/10.1002/jcc.25052 DOI]  PMCID: PMC5659719  
−
 
+
#Yan, S.; Elmes, M. W.; Tong, S.; Hu, K.; Awwa, M.; Teng, Y. H.; Jing, Y. Freitag, M.; Gan, Q.; Clement, T.; Wei, L.; Sweeney, J. M.; Joseph, O. M.; Che, J.; Carbonetti, G. S.; Wang, L.; Bogdan, D. M.; Falcone, J.; Smietalo, N.; Zhou, Y.; Ralph, B. P.; Hsu, Hao-Chi; Li, H.; '''Rizzo, R. C.'''; Deutsch, D. G.; Kaczocha, M.; Ojima, I. SAR Studies on Truxillic Acid Mono Esters as a New Class of Antinociceptive Agents Targeting Fatty Acid Binding Proteins, European ''Journal of Medicinal Chemistry'', '''2018''', ''154'', 233–252 [http://dx.doi.org/10.1016/j.ejmech.2018.04.050 DOI]  PMID: 29803996
−
#Hsu, Hao-Chi; Tong, S; Zhou, Y; Elmes, M; Wang, L; Yan, S; Kaczocha, M; Deutsch, D. G.; Rizzo, R. C.; Ojima, I; Li, H The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites, Biochemistry, 2017, 56, 3454–3462 [http://dx.doi.org/10.1021/acs.biochem.7b00194 DOI]  PMCID: PMC5884075  
+
#Guo, J.; Collins, S.; Miller, W.T.; '''Rizzo, R. C.''' Identification of a water-coordinating HER2 inhibitor by virtual screening using similarity-based scoring, ''Biochemistry'', '''2018''', ''57'', 4934-4951 [http://dx.doi.org/10.1021/acs.biochem.8b00524 DOI]  PMCID: PMC6110523
−
 
+
#Elmes, M.W.; Prentis, L.E.; McGoldrick, L.L.; Giuliano, C.J.; Sweeney, J.M.; Joseph, O.M.; Che, J.; Carbonetti, G.S.; Studholme, K.; Deutsch, D.G.; '''Rizzo, R.C.'''; Glynn, S.E.; Kaczocha, M.; FABP1 controls hepatic transport and metabolism of Δ9-THC, ''Scientific Reports'', '''2019''', ''9'', 7588 [https://doi.org/10.1038/s41598-019-44108-3 DOI] PMCID: PMC6527858
−
#Allen, W. J.; Fochtman, B. C.; Balius, T. E.; Rizzo, R. C. Customizable de novo Design Strategies for DOCK: Application to HIVgp41 and Other Therapeutic Targets, J. Comput. Chem., 2017, 38, 2641–2663 [http://dx.doi.org/10.1002/jcc.25052 DOI]  PMCID: PMC5659719  
+
#Kim, J.; Bogdan, D. M.; Elmes, M. W.; Awwa, M.; Yan, S.; Che, J.; Lee, G. Deutsch, D. G.; '''Rizzo, R. C.'''; Kaczocha, M.; and Ojima, I. Incarvillateine produces antinociceptive and motor suppressive effects via adenosine receptor activation, ''PLoS ONE'', '''2019''', ''14'', e0218619 [https://doi.org/10.1371/journal.pone.0218619 DOI] PMCID: PMC6592529
−
 
+
#Singleton, C. S.; Humbly, M.S.; Yi, H. A.; '''Rizzo, R. C.'''; Jacobs, A. Identification of Ebola Virus Inhibitors Targeting GP2 using Principles of Molecular Mimicry, ''J Virology'' '''2019''', ''93'', e00676-19 [http://dx.doi.org/10.1128/JVI.00676-19 DOI] PMCID: PMC6639268
−
#Yan, S.; Elmes, M. W.; Tong, S.; Hu, K.; Awwa, M.; Teng, Y. H.; Jing, Y. Freitag, M.; Gan, Q.; Clement, T.; Wei, L.; Sweeney, J. M.; Joseph, O. M.; Che, J.; Carbonetti, G. S.; Wang, L.; Bogdan, D. M.; Falcone, J.; Smietalo, N.; Zhou, Y.; Ralph, B. P.; Hsu, Hao-Chi; Li, H.; Rizzo, R. C.; Deutsch, D. G.; Kaczocha, M.; Ojima, I. SAR Studies on Truxillic Acid Mono Esters as a New Class of Antinociceptive Agents Targeting Fatty Acid Binding Proteins, European Journal of Medicinal Chemistry, 2018, 154, 233–252 [http://dx.doi.org/10.1016/j.ejmech.2018.04.050 DOI]  PMID: 29803996
+
#Zhou, Y; Elmes, M. W.; Sweeney, J. M.; Joseph, O. M.; Kaczocha, M; Li, H.; Ojima, I; Deutsch, D. G.; '''Rizzo, R. C.''' Identification of Fatty Acid Binding Protein 5 Inhibitors Through Similarity-Based Screening, ''Biochemistry'' '''2019''', 58, 4304-4316 [https://doi.org/10.1021/acs.biochem.9b00625 DOI] PMCID: PMC6812325
−
 
+
#Telehany, S. M.; Humby, M. S.; McGee, T. D., Jr.; Riley, S. P.; Jacobs, A.; '''Rizzo, R. C.''' Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-based Screening to Target Glycoprotein E. ''Biochemistry'' '''2020''', ''59'', 3709−3724 [https://dx.doi.org/10.1021/acs.biochem.0c00458 DOI] PMCID: PMC7598728
−
#Guo, J.; Collins, S.; Miller, W.T.; Rizzo, R. C. Identification of a water-coordinating HER2 inhibitor by virtual screening using similarity-based scoring, Biochemistry, 2018, 57, 4934-4951 [http://dx.doi.org/10.1021/acs.biochem.8b00524 DOI]  PMCID: PMC6110523
 
−
 
 
−
#Elmes, M.W.; Prentis, L.E.; McGoldrick, L.L.; Giuliano, C.J.; Sweeney, J.M.; Joseph, O.M.; Che, J.; Carbonetti, G.S.; Studholme, K.; Deutsch, D.G.; Rizzo, R.C.; Glynn, S.E.; Kaczocha, M.; FABP1 controls hepatic transport and metabolism of Δ9-THC, Scientific Reports, 2019, 9, 7588 [https://doi.org/10.1038/s41598-019-44108-3 DOI] PMCID: PMC6527858
 
−
 
 
−
#Kim, J.; Bogdan, D. M.; Elmes, M. W.; Awwa, M.; Yan, S.; Che, J.; Lee, G. Deutsch, D. G.; Rizzo, R. C.; Kaczocha, M.; and Ojima, I. Incarvillateine produces antinociceptive and motor suppressive effects via adenosine receptor activation, PLoS ONE, 2019, 14(6): e0218619 [https://doi.org/10.1371/journal.pone.0218619 DOI] PMCID: PMC6592529
 
−
 
 
−
#Singleton, C. S.; Humbly, M.S.; Yi, H. A.; Rizzo, R. C.; Jacobs, A. Identification of Ebola Virus Inhibitors Targeting GP2 using Principles of Molecular Mimicry, 2019, 93 (15), e00676-19 [http://dx.doi.org/10.1128/JVI.00676-19 DOI] PMCID: PMC6639268
 
−
 
 
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#Zhou, Y; Elmes, M. W.; Sweeney, J. M.; Joseph, O. M.; Kaczocha, M; Li, H.; Ojima, I; Deutsch, D. G.; Rizzo, R. C.; Identification of Fatty Acid Binding Protein 5 Inhibitors Through Similarity-Based Screening, 2019, 58(42):4304-4316 [https://doi.org/10.1021/acs.biochem.9b00625 DOI] PMCID: PMC6812325
 
−
 
 
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#Telehany, S. M.; Humby, M. S.; McGee, T. D., Jr.; Riley, S. P.; Jacobs, A.; Rizzo, R. C. Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-based Screening to Target Glycoprotein E. Biochemistry 2020, 59, 3709−3724 [https://dx.doi.org/10.1021/acs.biochem.0c00458 DOI] PMCID: PMC7598728
 

Revision as of 16:32, 5 November 2020

Complete List of Published Work in MyBibliography:

http://www.ncbi.nlm.nih.gov/myncbi/browse/collection/40578611/?sort=date&direction=descending

Complete List of Published Work in Google Scholar:

http://scholar.google.com/citations?hl=en&user=zSmJOOAAAAAJ&view_op=list_works&sortby=citations


Publications (in chronological order)

  1. Bausch, J. W.; Rizzo, R. C.; Sneddon, L. G.; Wille, A. E.; Williams, R. E. An Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns. Inorg. Chem., 1996, 35, 131-135 DOI PMID: 11666174
  2. Rizzo, R. C.; Jorgensen, W. L. OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem. J. Am. Chem. Soc., 1999, 121, 4827-4836 DOI
  3. Rizzo, R. C.; Wang, D.-P.; Tirado-Rives, J.; Jorgensen, W. L. Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles. J. Am. Chem. Soc., 2000, 122, 12898-12900 DOI
  4. Rizzo, R. C.; Tirado-Rives, J.; Jorgensen, W. L. Estimation of Binding Affinities for HEPT and Nevirapine Analogues with HIV-1 Reverse Transcriptase via Monte Carlo Simulations. J. Med. Chem., 2001, 44, 145-154 DOI PMID: 11170624
  5. Jorgensen, W. L.; Plount-Price, M. L.; Price, D. J.; Rizzo, R. C.; Wang, D.-P.; Pierce, A. C.; Tirado-Rives, J. COX-2, SRC SH2 Domain, HIV Reverse Transcriptase, and Thrombin: Computational Approaches to Drug Design., In Free Energy Calculations in Rational Drug Design, M. R. Reddy and M. D. Elion, Eds., Kluwer: New York, 2001; Chapter 15, 299-316
  6. Wang, D.-P.; Rizzo, R. C.; Tirado-Rives, J.; Jorgensen, W. L. Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the Binding of NNRTIs. Bioorg. Med. Chem. Lett., 2001, 11, 2799-2802 DOI PMID: 11597403
  7. Zhou, R.; Friesner, R. A.; Ghosh, A.; Rizzo, R. C.; Jorgensen, W. L.; Levy, R. M. New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model. J. Phys. Chem. B, 2001, 105, 10388-10397 DOI
  8. Rizzo, R. C.; Blagović, M. U.; Wang, D.-P.; Watkins, E. K.; Smith, M. B. K.; Smith, R. H. Jr.; Tirado-Rives, J.; Jorgensen, W. L. Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations. J. Med. Chem., 2002, 45, 2970-2987 DOI PMID: 12086483
  9. Smith, M. B. K.; Hose, B. M.; Hawkins, A.; Lipchock, J.; Farnsworth, D. W.; Rizzo, R. C.; Tirado-Rives, J.; Arnold, E.; Zhang, W.; Hughes, S. H.; Jorgensen, W. L.; Michejda, C. J.; Smith, R. H. Jr. Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogues. J. Med. Chem., 2003, 46, 1940-1947 DOI PMID: 12723956
  10. Rizzo, R. C.; Toba, S.; Kuntz, I. D. A Molecular Basis for the Selectivity of Thiadiazole Urea Inhibitors with Stromelysin-1 and Gelatinase-A from Generalized Born Molecular Dynamics Simulations. J. Med. Chem., 2004, 47, 3065-3074 DOI PMID: 15163188
  11. Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. J. Chem. Theory Comput., 2006, 2, 128-139 DOI
  12. Hornak, V.; Okur, A.; Rizzo, R. C.; Simmerling, C. HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations. Proc. Natl. Acad. Sci. U.S.A., 2006, 103, 915-920 DOI PMID: 16418268
  13. Hornak, V.; Okur, A.; Rizzo, R. C.; Simmerling, C. HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State. J. Am. Chem. Soc., 2006, 128, 2812-2813 DOI PMID: 16506755
  14. Moustakas, D. T.; Lang, P. T.; Pegg, S.; Pettersen, E.; Kuntz, I. D.; Broojimans, N.; Rizzo, R. C. Development and Validation of a Modular, Extensible Docking Program: DOCK 5. J. Comput. Aided Mol. Des., 2006, 20, 601-619 DOI PMID: 17149653
  15. Strockbine, B.; Rizzo, R. C. Binding of Anti-Fusion Peptides with HIVgp41 from Molecular Dynamics Simulations: Quantitative Correlation with Experiment. Proteins: Struct. Func. Bioinformatics, 2007, 67, 630-642 DOI PMID: 17335007
  16. Chachra, R.; Rizzo, R. C. Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations. J. Chem. Theory Comput., 2008, 4, 1526-1540 DOI
  17. Carrascal, N.; Rizzo, R. C. Calculation of Binding Free Energies for Non-zinc Chelating Pyrimidine Dicarboxamide Inhibitors with MMP-13. Bioorg. Med. Chem. Lett., 2009, 19, 47-50 DOI PMID: 19042129
  18. Lang, P.T.; Brozell, S.R.; Mukherjee, S.; Pettersen, E.; Meng, E.; Thomas, V.; Rizzo, R. C.; Case, D. A.; James, T. L.; Kuntz, I. D. DOCK 6: Combining Techniques to Model RNA-Small Molecule Complexes. RNA, 2009, 15, 1219-1230 DOI PMID: 19369428
  19. Balius, T.E.; Rizzo, R. C. Quantitative Prediction of Fold Resistance for Inhibitors of EGFR. Biochemistry, 2009, 48, 8435-8448 DOI PMID: 19627157
  20. McGillick, B. E.; Balius, T.E.; Mukherjee, S.; Rizzo, R. C. Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20. Biochemistry, 2010, 49, 3575-3592 DOI PMID: 20230061
  21. Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. J. Chem. Inf. Model, 2010, 50, 1986-2000 DOI PMID: 21033739
  22. Balius, T. E.; Mukherjee, S.; Rizzo, R. C. Implementation and Evaluation of a Docking-rescoring Method using Molecular Footprint Comparisons. J. Comput. Chem., 2011, 32, 2273-2289 DOI PMID: 21541962
  23. Dufour, A.; Sampson, N. S.; Li, J.; Kuscu, C.; Rizzo, R. C.; DeLeon, J. L.; Zhi, J.; Jaber, N.; Liu, E.; Zucker, S.; Cao, J. Small-molecule anticancer compounds selectively target the hemopexin domain of matrix metalloproteinase-9. Cancer Res., 2011, 71, 4977-4988 DOI PMID: 21646471
  24. Huang, Y.; Rizzo, R. C. A Water-based Mechanism of Specificity and Resistance for Lapatinib with ErbB Family Kinases, Biochemistry, 2012, 51, 2390-2406 DOI PMID: 22352796
  25. Holden, P. M.; Kaur, H.; Gochin, M.; Rizzo, R. C. Footprint-based identification of HIVgp41 inhibitors, Bioorg. Med. Chem. Lett., 2012, 22, 3011–3016 DOI PMID: 22425565
  26. Brozell, S. R.; Mukherjee, S.; Balius, T. E.; Roe, D. R.; Case, D. A.; Rizzo, R. C. Evaluation of DOCK 6 as a Pose Generation and Database Enrichment Tool, J. Comput-Aided Mol. Des., 2012, 26, 749-773 DOI PMID: 22569593
  27. Allen, W. J.; Rizzo, R. C. Computer-Aided Approaches for Targeting HIVgp41, Biology, 2012, 1, 311-338 DOI PMID: 23730525
  28. Berger, W. T.; Ralph, B. P.; Kaczocha, M.; Sun, J.; Balius. T. E.; Rizzo, R. C.; Haj-Dahmane, S.; Ojima, I.; Deutsch, D. G. Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters - A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs, PLoS ONE, 2012, 7, e50968 DOI PMID: 23236415
  29. Balius, T. E.; Allen, W. J.; Mukherjee, S.; Rizzo, R. C. Grid-based Molecular Footprint Comparison Method for Docking and De Novo Design: Application to HIVgp41, J. Comput. Chem., 2013, 34, 1226-1240 DOI PMID: 23436713
  30. Furt, F.; Allen, W. J.; Widhalm, J. R.; Madzelan, P.; Rizzo, R. C.; Basset, G.; Wilson, M. A. Functional Convergence of Structurally Distinct Thioesterases from Cyanobacteria and Plants Involved in Phylloquinone Biosynthesis, Acta Cryst., 2013, D69, 1876-1888 DOI PMID: 24100308
  31. Holden, P. M.; Allen, W. J.; Gochin, M.; Rizzo, R. C. Strategies for Lead Discovery: Application of Footprint Similarity Targeting HIVgp41, Bioorg. Med. Chem., 2014, 22, 651-661 DOI PMID: 24315195
  32. Allen, W. J.; Rizzo, R. C. Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design, J. Chem. Inf. Model., 2014, 54, 518-529 DOI PMID: 24410429
  33. Kaczocha, M.; Rebecchi, M. J.; Ralph, B. P.; Teng, Y. G.; Berger, W. T.; Galbavy, W.; Elmes, M. W.; Glaser, S. T.; Wang, L.; Rizzo, R. C.; Deutsch, D. G.; Ojima, I. Inhibition of Fatty Acid Binding Proteins Elevates Brain Anandamide Levels and Produces Analgesia, PLoS One, 2014, 9, e94200 DOI PMID: 24705380
  34. Jiang, L.; Rizzo, R. C. Pharmacophore-Based Similarity Scoring for DOCK, J. Phys. Chem. B., 2015, 119, 1083-1102 DOI PMID: 25229837
  35. Allen, W. J.; Balius, T. E.; Mukherjee, S.; Brozell, S. R.; Moustakas, D. T.; Lang, P. T.; Case, D. A.; Kuntz, I. D.; Rizzo, R. C. DOCK 6: Impact of New Features and Current Docking Performance, J. Comput. Chem., 2015, 36, 1132-1156 DOI PMID: 25914306
  36. Allen, W. J.; Yi, H. A.; Gochin, M.; Jacobs, A.; Rizzo, R. C. Small Molecule Inhibitors of HIVgp41 N-heptad Repeat Trimer Formation, Bioorg. Med. Chem. Lett., 2015, 25, 2853-2859. DOI PMID: 26013847
  37. Airola, M. V.; Allen, W. J.; Pulkoski-Gross, M. J.; Obeid, L. M.; Rizzo, R. C.; Hannun, Y. A. Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase, Structure, 2015, 23, 1482-1491. DOI PMID: 26190575
  38. Teng, Y. H.; Berger, W. T.; Nesbitt, N. M.; Kumar, K.; Balius, T. E.; Rizzo, R. C.; Tonge, P. J.; Ojima, I.; Swaminathan, S. Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotypr A, Bioorg. Med. Chem., 2015, 23(17), 5489-95. DOI PMID: 26275678
  39. Yi, H. A.; Fochtman, B. C.; Rizzo, R. C.; Jacobs, A. Inhibition of HIV entry by targeting the envelope transmembrane subunit gp41, Curr. HIV Res., 2016, 14, 283-294. DOI PMCID: PMC4909398
  40. Zhou, Y.; McGillick, B. E.; Teng, Y. H.; Haranahalli, K; Ojima, I; Subramanyam, S.; Rizzo, R. C. Identification of Small Molecule Inhibitors of Botulinum Neurotoxin Serotype E via Footprint Similarity, Bioorg. Med. Chem., 2016, 24, 4875–4889 DOI PMID: 27543389
  41. Peng, X.; Studholme, K.; Kanjiya, M. P.; Luk, J.; Bogdan, D.; Elmes, M. W.; Carbonetti, G.; Tong, S.; Teng, Y. H.; Rizzo, R.C.; Li, H.; Deutsch, D. G.; Ojima, I.; Rebecchi, M. J.; Puopolo, M.; Kaczocha, M. Fatty acid binding protein inhibition produces analgesic effects through peripheral and central mechanisms. Molecular Pain, 2017, 13, 1-16 DOI PMCID: PMC5407663
  42. McGee, T. D.; Yi, H. A.; Allen, W. J.; Jacobs, A.; Rizzo, R. C. Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-Heptad repeat trimer, Bioorg. Med. Chem. Lett., 2017, 27, 3177–3184 DOI PMCID: PMC5551449
  43. Hsu, Hao-Chi; Tong, S; Zhou, Y; Elmes, M; Wang, L; Yan, S; Kaczocha, M; Deutsch, D. G.; Rizzo, R. C.; Ojima, I; Li, H The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites, Biochemistry, 2017, 56, 3454–3462 DOI PMCID: PMC5884075
  44. Allen, W. J.; Fochtman, B. C.; Balius, T. E.; Rizzo, R. C. Customizable de novo Design Strategies for DOCK: Application to HIVgp41 and Other Therapeutic Targets, J. Comput. Chem., 2017, 38, 2641–2663 DOI PMCID: PMC5659719
  45. Yan, S.; Elmes, M. W.; Tong, S.; Hu, K.; Awwa, M.; Teng, Y. H.; Jing, Y. Freitag, M.; Gan, Q.; Clement, T.; Wei, L.; Sweeney, J. M.; Joseph, O. M.; Che, J.; Carbonetti, G. S.; Wang, L.; Bogdan, D. M.; Falcone, J.; Smietalo, N.; Zhou, Y.; Ralph, B. P.; Hsu, Hao-Chi; Li, H.; Rizzo, R. C.; Deutsch, D. G.; Kaczocha, M.; Ojima, I. SAR Studies on Truxillic Acid Mono Esters as a New Class of Antinociceptive Agents Targeting Fatty Acid Binding Proteins, European Journal of Medicinal Chemistry, 2018, 154, 233–252 DOI PMID: 29803996
  46. Guo, J.; Collins, S.; Miller, W.T.; Rizzo, R. C. Identification of a water-coordinating HER2 inhibitor by virtual screening using similarity-based scoring, Biochemistry, 2018, 57, 4934-4951 DOI PMCID: PMC6110523
  47. Elmes, M.W.; Prentis, L.E.; McGoldrick, L.L.; Giuliano, C.J.; Sweeney, J.M.; Joseph, O.M.; Che, J.; Carbonetti, G.S.; Studholme, K.; Deutsch, D.G.; Rizzo, R.C.; Glynn, S.E.; Kaczocha, M.; FABP1 controls hepatic transport and metabolism of Δ9-THC, Scientific Reports, 2019, 9, 7588 DOI PMCID: PMC6527858
  48. Kim, J.; Bogdan, D. M.; Elmes, M. W.; Awwa, M.; Yan, S.; Che, J.; Lee, G. Deutsch, D. G.; Rizzo, R. C.; Kaczocha, M.; and Ojima, I. Incarvillateine produces antinociceptive and motor suppressive effects via adenosine receptor activation, PLoS ONE, 2019, 14, e0218619 DOI PMCID: PMC6592529
  49. Singleton, C. S.; Humbly, M.S.; Yi, H. A.; Rizzo, R. C.; Jacobs, A. Identification of Ebola Virus Inhibitors Targeting GP2 using Principles of Molecular Mimicry, J Virology 2019, 93, e00676-19 DOI PMCID: PMC6639268
  50. Zhou, Y; Elmes, M. W.; Sweeney, J. M.; Joseph, O. M.; Kaczocha, M; Li, H.; Ojima, I; Deutsch, D. G.; Rizzo, R. C. Identification of Fatty Acid Binding Protein 5 Inhibitors Through Similarity-Based Screening, Biochemistry 2019, 58, 4304-4316 DOI PMCID: PMC6812325
  51. Telehany, S. M.; Humby, M. S.; McGee, T. D., Jr.; Riley, S. P.; Jacobs, A.; Rizzo, R. C. Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-based Screening to Target Glycoprotein E. Biochemistry 2020, 59, 3709−3724 DOI PMCID: PMC7598728
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