Published in

Royal Society of Chemistry, Chemical Science, 9(11), p. 2362-2368, 2020

DOI: 10.1039/c9sc06017k

Links

Tools

Export citation

Search in Google Scholar

Simulating protein–ligand binding with neural network potentials

Journal article published in 2020 by Shae-Lynn J. Lahey ORCID, Christopher N. Rowley ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Red circle
Preprint: archiving forbidden
Green circle
Postprint: archiving allowed
Upload
Green circle
Published version: archiving allowed
Upload
Policy details
Data provided by SHERPA/RoMEO

Abstract

Neural network potentials provide accurate predictions of the structures and stabilities of drug molecules. We present a method to use these new potentials in simulations of drugs binding to proteins using existing molecular simulation codes.