Ontology highlight
ABSTRACT:
SUBMITTER: Fukunishi Y
PROVIDER: S-EPMC3817721 | biostudies-literature | 2013 Apr
REPOSITORIES: biostudies-literature
Fukunishi Yoshifumi Y Nakamura Haruki H
Pharmaceuticals (Basel, Switzerland) 20130426 5
We previously developed the direct interaction approximation (DIA) method to estimate the protein-ligand binding free energy (DG). The DIA method estimates the DG value based on the direct van der Waals and electrostatic interaction energies between the protein and the ligand. In the current study, the effect of the entropy of the ligand was introduced with protein dynamic properties by molecular dynamics simulations, and the interaction between each residue of the protein and the ligand was als ...[more]