2017 UCR Computational Chemistry & Biology Workshop
Recent advances in computers have provided powerful tools to study molecular binding, chemical catalysis, enzyme function, drug design/discovery, etc. In this workshop, meant for college students, we will introduce ideas about how we use computers to study biological systems. The workshop will cover both lectures and hands-on session, so please bring your laptop!
Itinerary
Day One - Tuesday August 8th
9:30-10:00 AM | Registration, Check-in, and Breakfast @ Genomics Building Lobby | |
10:00-10:15 AM | Dr. Chang | Welcome students, introduce group, etc. |
10:15-11:00 AM | Mark Raymundo | Overview of compuational methods, quick review of chemical concepts (atoms, molecules, bonding, forces), introduce Acetylcholine esterase system and ligands. |
11:00-11:15 AM | Group Picture and 5-min Break | |
11:15-12:15 PM | Facilitators | Install all software for workshop |
12:15-1:15 PM | Lunch Break | |
1:15-2:00 PM | Dr. Tang | Basics of Molecular Mechanics |
2:00-5:00 PM | Tim Cholko | Creating molecules with Avogadro; Molecular Visualization with VMD; Hands-on session using experimental structures, visualize hydrogen bonds, ES field visualization, etc. |
Day Two - Wednesday August 9th
9:00-9:45AM | UCR Undergraduate Admissions (including Transfer Students) | Free, Personal UCR Campus Tour (optional)! Starts @ Genomics Building Lobby. Please arrive 15 min before 9AM if you plan to attend. |
9:30-10:00AM | Registration, Check-in, and Breakfast @ Genomics Building Lobby | |
10:00-11:00 AM | Yuliana Bosken | Basics of Drug Design, from experiment to computation; Intro to Molecular Docking; Demo PyRx; Student Activity |
11:00-12:15 AM | Facilitators | Docking Challenge, the game. |
12:15-1:15 PM | Lunch Break | |
1:15-1:30 PM | Jianan (Jay) Sun | Docking Challenge, awards & explanations. |
1:30-2:10 PM | Dr. Tang | Introduction to Dynamics |
2:10-4:00 PM | Dr. Chang | Introduction to Brownian Dynamics: What is it? What problems can it solve? |
Mark Raymundo | Demo: Brownian dynamics and analysis of output | |
Facilitators | Hands-on session: Brownian Dynamics of Acetylcholine Esterase + Natural Ligand and Inhibitors | |
Workshop Survey |