2022 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!

Location: UCR Genomics auditorium

free parking in parking lot 6


Day One - Thursday June 16th (PC or Mac)

9:30-10:00 AM The Team Check in, meet with us and greet each other
10:00-10:15 AM Prof. Chia-en Chang Introduce the group, molecular modeling and research.
10:15-11:00 AM Kingsley Wu & David Hung Overview of compuational methods and introduction of SARS-CoV2 protein system and inhibitors.
11:00-11:10 AM   Group Picture and 5-min Break
11:10-12:00 PM Dr. Talant Ruzmetov Basics of Protein Dynamics and Molecular Mechanics
12:00-1:15 PM Dr. Rahman & Facilitators Program installation (12:00-12:20) and Lunch Break (continue installation)
1:15-2:00 PM Jianan Sun Introduction of drug development and computer-aided drug design: concepts of drug design and molecular docking
2:00-5:00 PM David (VMD), Bhavesh (Avogadro) & Facilitators Creating molecules with **Avogadro**; Molecular Visualization with **VMD**; Hands-on session using multiple protein structures, visualize hydrogen bonds, inter-molecular interactions etc.

Day Two - Friday June 17th (PC only for docking program; PC/Mac hands-on help)

8:30-8:50AM The team Check in, meet with us and say hi to each other
8:50-9:00AM Prof. Chia-en Chang Greetings and brief introduction for the 2nd day
9:00-10:50 AM Ruben & Facilitators Installation PyRX; Docking demo, dock chemicals to target proteins and design your drugs. Hand-on help for VMD and Avogadro as well.
10:45-11:00 PM Jianan & Kingsley Award for docking competition winners. Do not forget workshop survey and pick up certificate
11:00 -12:00 PM The Chang group Q & A; anything you want to ask about research