Difference between revisions of "2012 AMBER Tutorial with Biotin and Streptavidin"

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====Manually Editing Ligand Mol2 File====
====Manually Editing Ligand Mol2 File====
<font color=red>H102</font>
    14 O3        26.9770  10.6020  12.2050 O.2      1 BTN201    -0.6531
<font color=red>H103</font>
    15 N2        28.6480  12.1210  11.8210 N.pl3    1 BTN201    -0.4789
    16 C4        28.9670  13.2060  10.9010 C.3      1 BTN201      0.0816
    17 <font color=red>H102</font>       32.0358  17.4077  15.9597 H        1 BTN201      0.0272
    18 <font color=red>H103</font>       30.6885  18.0473  15.0102 H        1 BTN201      0.0219
    19 H92        30.5603  15.6243  15.3130 H        1 BTN201    -0.0094
    20 H93        32.1288  15.4384  14.4982 H        1 BTN201      0.0384
    21 H82        29.6624  16.7125  13.2433 H        1 BTN201      0.0275
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Revision as of 10:15, 1 March 2012

For additional Rizzo Lab tutorials see AMBER Tutorials.

In this tutorial, we will learn how to run a molecular dynamics simulation of a protein-ligand complex. We will then post-process that simulation by calculating structural fluctuations (with RMSD) and free energies of binding (MM-GBSA).

I. Introduction


Amber - Assisted Model Building with Energy Refinement - is a suite of about multiple programs for perform macromolecular simulations. Amber11, the current version of Amber, includes newly released functionality such as PMEMD, particle mesh Ewald MD and soft-core Thermodynamics Integration MD. For the tutorial, we are using an older version which is AMBER10.

The Amber 10 Manual is the primary resource to get started with Amber10. (Tip: Using Adobe Acrobat to view the file, you can simply search the document for keywords such as the name of a simulation parameter, which saves much time.) In addition, Amber Tools User's Manual serves as another reference while using Amber tools. You can also read the manual for Amber11 on Amber11 and AmberTools Users' Manuals

Here are some programs in Amber

  1. LEaP: an preparing program for constructing new or modified systems in Amber. It consists of the functions of prep, link, edit, and parm for earlier version of Amber.
  2. ANTECHAMBER: in additional to LEap, this main Antechamber suite program is for preparing input files other than standard nucleic acids and proteins.
  3. SANDER: according to the Amber 10 manual, it is 'a basic energy minimizer and molecular dynamics program' that can be used to minimize, equilibrate and sample molecular conformations. And this is the program we mainly use in this tutorial to generate trajectory files of the molecular system.
  4. PMEMD: version of SANDER that has improved parallel scaling property and optimized speed.
  5. PTRAJ: an analysis program for processing trajectory files. One can use ptraj to rotate, translate the structures, evaluate geometrical features and so on.

There is a mailing list you could sign-up for, as an additional resource.

Biotin and Streptavidin

For information of the Biotin and Streptavidin system, see 2012 DOCK tutorial with Streptavidin.

Organizing Directories

While performing MD simulations, it is convenient to adopt a standard directory structure / naming scheme, so that files are easy to find / identify. For this tutorial, we will use something similar to the following:


II. Structural Preparation

Preparation in Chimera

Prep Structure Files

generate structure


Manually Editing Ligand Mol2 File

    14 O3         26.9770   10.6020   12.2050 O.2       1 BTN201     -0.6531
    15 N2         28.6480   12.1210   11.8210 N.pl3     1 BTN201     -0.4789
    16 C4         28.9670   13.2060   10.9010 C.3       1 BTN201      0.0816
    17 H102       32.0358   17.4077   15.9597 H         1 BTN201      0.0272
    18 H103       30.6885   18.0473   15.0102 H         1 BTN201      0.0219
    19 H92        30.5603   15.6243   15.3130 H         1 BTN201     -0.0094
    20 H93        32.1288   15.4384   14.4982 H         1 BTN201      0.0384
    21 H82        29.6624   16.7125   13.2433 H         1 BTN201      0.0275

visual block mode to select a rectangular section of text


CP Working Directory to SW

scp -r AMBER-Tutorial sw:~/AMBER-Tutorial



Visualization in VMD

III. Simulation using sander

Minimization and equilibration


IV. Simulation Analysis


MMGBSA Energy Calculation

V. Frequently Encountered Problems