2024 AMS-536 Spring
Please see https://ringo.ams.stonybrook.edu/~rizzo for Rizzo Group Homepage (Research and Teaching)
| Instructor | Dr. Robert C. Rizzo [631-632-9340, robert dot rizzo -at- stonybrook.edu] |
| Teaching Assistant | Chris Corbo [631-632-8519, christopher dot corbo - at - stonybrook dot edu] |
| Teaching Assistant | Brock Boysan [631-632-8519, brock dot boysan - at - stonybrook dot edu] |
| Course No. | AMS-536 / CHE-536 |
| Location/Time | Math Tower Sinc Site, S235, Monday and Wednesday 2:30PM - 3:50PM |
| Office Hours | Anytime or by appointment, Math Tower, Room 3-129, Dept. of Applied Math & Statistics |
| Acknowledgments | The AMS-536 instructors would like to thank: (1) Chemical Computing Group at http://www.chemcomp.com for generously providing MOE software teaching licenses |
| Grading | Grades will be based on the quality of: (1) attendance, participation in class discussion, wiki tutorial construction, assisting others (25%) |
Syllabus Notes
This is a mixed course meaning that there will be both synchronous and asynchronous aspects. Note that course grading criteria has been modified from previous years (see grading breakdown above). Other details for this semester are as follows:
General Information
- This is a lab based class that will be held at the regularly scheduled time (M/W 2:30-3:50PM) in person.
- It is imperative that everyone attend ALL lab classes in person since we will be providing critical material and going over computational tutorials and examples in "real time".
- Based on prior experience, students that miss lab class quickly fall behind and it is difficult to catch up.
- Please note that a doctor's excuse will be required if a student misses any important deadlines because of illness.
- All class correspondence should be addressed to ALL TA's/course Instructors.
- Please consult the Schedule below prior to coming to each each class.
- Oral Presentations will be in person, and reviewed by course participants using the Reviewer Assessment Sheet.
- A key component of the course is a Final Written Report, based on an independent class project, which will be written in the format of a peer-reviewed journal article.
Class Project Information
Student Project Proposal OHARE Sheet: OHARE stands for Objective, Hypothesis, Approach, Rational, and Expected outcomes. All students will submit (and revise as necessary) an OHARE sheet to help them clearly define and outline their independent projects.
Oral Presentation Guidelines: These presentations should be formal and your chance to tell a complete story. Talks should be presented in PPT format and be between 20 and 25 minutes long. The purpose of your talks is for you to clearly and concisely present your overall progress to date including appropriate background material and interpretation of your results. Check our guidelines on how not to make a presentation. Talks should be arranged in the following order:
- Introduction/Background (include biological relevance)
- Specifics of Your System
- Computational Details (theory)
- Computational Details (system setup)
- Results and Discussion (include a critical interpretation of your results)
- Conclusions
- Future
- Acknowledgments
Final Written Report Guidelines and Example Final Papers: Written project guidelines and example papers to use as a guide are provided below.
Tutorials, Software Links, and Other Relevant Class Information
- Rizzo_Lab_Information_and_Tutorials
- Cheat Sheet:
- Unix Command Guide
- Seawulf Queue Info
- Wikitext Cheat Sheet (for preparing tutorial Wiki page)
- Wikitext Formatting Tips (for making the tutorial Wiki page pretty)
- Chimera Basics - Video
- Chimera Structure Analysis - Video
- Top Pharmaceutical Posters
- DOCK6 User Manual
- AMBER 16 User Manual
- Free Energy Calculations
Schedule
| Date | Participant | Notes | |
| - | SECTION 1: COMPUTING INFRASTRUCTURE AND TOOLS | ||
| 2024.01.22 Mon | Group Study | First Day of Class Seawulf accounts setup unix / vim / csh introduction Discuss class objectives and syllabus, OHARE sheets, wiki page creation, oral presentations, final written reports | |
| 2024.01.24 Wed | Group Study | Seawulf accounts setup/infrastructure unix / vim / csh introduction Visualization demo's Chimera | |
| 2024.01.29 Mon | Group Study | Seawulf accounts setup/infrastructure unix / vim / csh introduction Visualization demo's Chimera | |
| 2024.01.31 Wed | Group Study | Seawulf accounts setup/infrastructure unix / vim / csh introduction Visualization demo's Chimera | |
| 2024.02.05 Mon | Group Study | Seawulf accounts setup/infrastructure unix / vim / csh introduction Visualization demo's Chimera | |
| - | SECTION 2: DOCK TUTORIAL | see Joe Allen DOCK slides | |
| 2024.02.07 Wed | Group Study | Draft Student Project Proposal OHARE Sheet Due Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| 2024.02.12 Mon | Group Study | Tutorials: DOCK virtual screening/de novo designg individual project discussion | |
| 2024.02.14 Wed | Group Study | Tutorials: DOCK vvirtual screening/de novo design individual project discussion | |
| 2024.02.19 Mon | Group Study | Final Student Project Proposal OHARE Sheet Due Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| 2024.02.21 Wed | Group Study | Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| 2024.02.26 Mon | Group Study | Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| 2024.02.28 Wed | Group Study | Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| 2024.03.04 Mon | Group Study | Tutorials: DOCK virtual screening/de novo design individual project discussion | |
| - | SECTION 3: AMBER TUTORIAL | see Lingling Jiang AMBER slides | |
| 2024.03.06 Wed | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.03.11 Mon | Spring Break | Spring Break | |
| 2024.03.13 Wed | Spring Break | Spring Break | |
| 2024.03.18 Mon | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.03.20 Wed | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.03.25 Mon | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.03.27 Wed | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.04.01 Mon | Group Study | Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| 2024.04.03 Wed | Group Study | Draft Paper Due Tutorials: AMBER molecular dynamics and analysis individual project discussion | |
| - | SECTION 4: CLASS PROJECTS | ||
| 2024.04.08 Mon | Group Study | Oral presentations Satya An | |
| 2024.04.10 Wed | Group Study | Oral presentations Hoang Andrew | |
| 2024.04.15 Mon | Group Study | Oral presentations Zach Aishwarya | |
| 2024.04.17 Wed | Group Study | Oral presentations/Project Analysis/Troubleshooting Kathleen | |
| 2024.04.22 Mon | Group Study | Project Analysis/Troubleshooting | |
| 2024.04.24 Wed | Group Study | Project Analysis/Troubleshooting | |
| 2024.04.29 Mon | Group Study | Project Analysis/Troubleshooting | |
| 2024.05.01 Wed | Group Study | Last Day Class Project Analysis/Troubleshooting | |
| 2024.05.03 Fri | Final Written Report due by 5PM today. | Final Written Report due by 5PM today. Please email electronic copy to ALL Course Instructors using the file name template of "LASTNAME_FIRSTNAME_PAPER.pdf" | |
| 2024.05.03 Fri | Semester Withdrawal Information | Last day students can submit a withdrawal form to the Graduate School/SPD. Petition required after this date. |
GENERAL INFORMATION: AMS-536 is designed for students who wish to gain hands-on experience modeling biological molecules at the atomic level. In conjunction with the participants' interest, Molecular Mechanics, molecular dynamics, Monte Carlo, Docking (virtual screening), or Quantum Mechanics software packages will be used. Projects will include setup, execution, and analysis. Students will work on individual projects outside of class. Course participants will give presentations relevant to the simulations being performed and a final project report will be required. Grades will be based on the quality of the talks, participation in class discussion, attendance, and the final written report. Familiarity with working in a Unix (Linux) environment is desirable.
Learning Obectives:
- (1) Gain hands-on experience modeling biological molecules at the atomic level.
- (2) Learn to navigate linx/unix operating system
- (3) Learn shell scripting and text-based editing (vim program)
- (4) Learn to use a linux-based computing cluster that has a queuing system
- (5) Learn to use visualization software (Chimera, MOE, and VMD programs)
- (6) Setup, execute, and analyze docking (DOCK) and molecular dynamics (AMBER) tutorials.
- (7) Give oral presentations on individual research projects which includes:
- (i) Introduction/Background (include biological relevance)
- (ii) Specifics of Your System
- (iii) Computational Details (theory)
- (iv) Computational Details (system setup)
- (v) Results and Discussion (include a critical interpretation of your results)
- (vi) Conclusions
- (vii) Future
- (viii) Acknowledgments
- (8) Write a polished well-referenced manuscript in the format of a peer-reviewed Journal Article.
LITERATURE DISCLAIMER: Hyperlinks and manuscripts accessed through Stony Brook University's electronic journal subscriptions are provided below for educational purposes only.
PRESENTATION DISCLAIMER: Presentations may contain slides from a variety of online sources for educational and illustrative purposes only, and use here does not imply that the presenter is claiming that the contents are their own original work or research.
Required Syllabi Statements:
The University Senate Undergraduate and Graduate Councils have authorized that the following required statements appear in all teaching syllabi (graduate and undergraduate courses) on the Stony Brook Campus.. This information is also located on the Provost’s website: https://www.stonybrook.edu/commcms/provost/faculty/handbook/academic_policies/syllabus_statement.php
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