2021 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 - Friday June 18th (PC or Mac)

9:30-10:00 AM   Meet with us and say hi to each other
10:00-10:15 AM Dr. Chia-en Chang Introduce the group, molecular modeling and research.
10:15-11:00 AM Dr. Yuliana Bosken 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 Kingsley Wu Basics of Protein Dynamics and Molecular Mechanics
12:00-1:15 PM 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 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 - Saturday June 19th (PC only for docking program; PC/Mac hands-on help)

9:30-9:50AM (or 9:40-9:50AM) Dr. Chia-en Chang Brief introduction about undergraduate research opportunity
9:50-10:00AM   Greetings and brief introduction for the 2nd day
10:00-11:50 AM Facilitators Installation PyRX; Docking demo, dock chemicals to target proteins and design your drugs. Hand-on help for VMD and Avogadro as well.
11:50-12:00 PM   Do not forget workshop survey
12:00 -1:00 PM The Chang group Q & A; anything you want to ask about research