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
Itinerary
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 |