Sorting drug conformers in enzyme active sites: the XTB way-Reference-Cited by-同舟云学术

Sorting drug conformers in enzyme active sites: the XTB way

Published:2024 Issue:16 Volume:26 Page:12610-12618
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chan Bun¹²^ORCID,Dawson William²,Nakajima Takahito²^ORCID

Affiliation:

1. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan

2. RIKEN Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, 650-0047, Japan

Abstract

An assessment of low-cost computational chemistry methods reveals the outstanding performance of XTB1 for calculating relative binding energies of chemically similar systems, notably conformers of substrates in enzyme active sites.

Funder

Japan Society for the Promotion of Science

RIKEN

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00930D

Reference78 articles.

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