ANI neural network potentials for small molecule pKa prediction. (2024)

First Author: Urquhart RJ
Attributed to:  West of Scotland Supercomputing Centre for Academia and Industry (Capital) funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1039/d4cp01982b

PubMed Identifier: 39235138

Publication URI: http://europepmc.org/abstract/MED/39235138

Type: Journal Article/Review

Volume: 26

Parent Publication: Physical chemistry chemical physics : PCCP

Issue: 36

ISSN: 1463-9076