Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case-Reference-Cited by-同舟云学术

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

Published:2014 Issue:27 Volume:16 Page:14047-14058
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Adasme-Carreño Francisco¹²³⁴⁵,Muñoz-Gutierrez Camila¹²³⁴⁵,Caballero Julio¹²³⁴⁵,Alzate-Morales Jans H.¹²³⁴⁵

Affiliation:

1. Centro de Bioinformática y Simulación Molecular (CBSM)

2. Escuela de Ingeniería en Bioinformática

3. Facultad de Ingeniería

4. Universidad de Talca

5. Talca, Chile

Abstract

Conformational clustering using hydrogen bond network analysis improved the MM/GBSA scoring for some protein-kinase–ligand systems used as case studies.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01378F

Reference56 articles.

1. Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation

2. Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation

3. A good ligand is hard to find: Automated docking methods

4. Orientational sampling and rigid-body minimization in molecular docking

5. Scoring Functions for Protein-Ligand Docking

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