PROJECT #18488 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

In fragment-based drug discovery, high-throughput screening is used to identify a set of simple, low-affinity (milli-to-micromolar) molecular fragments that bind a protein target.

Information about the chemical and structural properties of the fragments are then used to inform the design of more potent binders.

Are molecular simulations of fragment binding up to the task of providing similarly accurate information? The recent availability of crystallographic fragment screening datasets, along with high-resolution structures of fragment-bound protein receptors, offers a unique opportunity to test this hypothesis.
In this project, we are simulating the binding of several small-molecule fragments to the SARS CoV-2 main protease dimer, the results of which we will compare to crystallographic fragment-screening data generated as part of the COVID Moonshot..

PROJECT INFO

Manager(s): Prof. Vincent Voelz

Institution: Temple University

PROJECT WORK UNIT SUMMARY

Atoms: 131,051

Core: 0x22

Status: Beta