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 |