Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: Application to Influenza neuraminidase-Reference-Cited by-同舟云学术

Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: Application to Influenza neuraminidase

Published:2005-10 Issue:2 Volume:24 Page:147-156
ISSN:1093-3263
Container-title:Journal of Molecular Graphics and Modelling
language:en
Short-container-title:Journal of Molecular Graphics and Modelling

Author:

Bonnet Pascal,Bryce Richard A.

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference47 articles.

1. Computational alchemy to calculate absolute protein–ligand binding free energy;Helms;J. Am. Chem. Soc.,1998

2. Progress toward chemical accuracy in the computer simulation of condensed phase reactions;Bash;Proc. Natl. Acad. Sci. U.S.A.,1996

3. Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models;Kuhn;J. Med. Chem.,2000

4. New method for predicting binding affinity in computer-aided drug design;Aqvist;Protein Eng.,1994

5. A ligand that is predicted to bind better to avidin than biotin: insights from computational fluorine scanning;Kuhn;J. Am. Chem. Soc.,2000

Cited by 30 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures;Journal of Computer-Aided Molecular Design;2019-04-15

2. Intermolecular interactions between DNA and methamphetamine, amphetamine, ecstasy and their major metabolites;Journal of Biomolecular Structure and Dynamics;2017-10-23

3. Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study;Journal of Biomedical Science;2015-02-18

4. Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study;Journal of Computer-Aided Molecular Design;2013-11

5. SUSCEPTIBILITY OF COMMERCIAL NEURAMINIDASE INHIBITORS AGAINST 2013 A/H7N9 INFLUENZA VIRUS: A DOCKING AND MOLECULAR DYNAMICS STUDY;Journal of Theoretical and Computational Chemistry;2013-11