On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations

Stefan Boresch (Korresp. Autor*in)

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

Double decoupling absolute binding free energy simulations require an intermediate state at which the ligand is held solely by restraints in a position and orientation resembling the bound state. One possible choice consists of one distance, two angle, and three dihedral angle restraints. Here, I demonstrate that in practically all cases the analytical correction derived under the rigid rotator harmonic oscillator approximation is sufficient to account for the free energy of the restraints.

OriginalspracheEnglisch
Seiten (von - bis)3605-3609
Seitenumfang5
FachzeitschriftJournal of Chemical Information and Modeling
Jahrgang64
Ausgabenummer9
Frühes Online-Datum19 Apr. 2024
DOIs
PublikationsstatusVeröffentlicht - 13 Mai 2024

ÖFOS 2012

  • 104027 Computational Chemistry
  • 102009 Computersimulation

Zitationsweisen