The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1007/s10822-019-00239-3
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for: 1
Name affiliation
  1. National Research Council Canada. Nanotechnology
FormatText
TypeArticle
Journal titleJournal of Computer-Aided Molecular Design
ISSN0920-654X
1573-4951
Volume33
Issue10
Pages913926
SubjectAmyotrophic lateral sclerosis (ALS); Copper zinc superoxide dismutase 1 (SOD1); Solvation free energy; 5-Fluorouridine (5-FUrd); 3D-RISM-KH molecular theory of solvation; W32 binding site
Abstract
Publication date
PublisherSpringer
LanguageEnglish
Peer reviewedYes
NRC numberNRC-NANO-44
Export citationExport as RIS
Report a correctionReport a correction
Record identifierc3a56a87-7fee-4cf0-8d43-c354a9cb4b83
Record created2020-01-07
Record modified2020-01-07
Date modified: