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