GTKDynamo: A PyMOL plug-in for QC/MM hybrid potential simulations-Reference-Cited by-同舟云学术

GTKDynamo: A PyMOL plug-in for QC/MM hybrid potential simulations

Published:2013-06-19 Issue:25 Volume:34 Page:2190-2196
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Bachega José Fernando R.¹,Timmers Luís Fernando S. M.²,Assirati Lucas¹,Bachega Leonardo R.³,Field Martin J.⁴,Wymore Troy⁵

Affiliation:

1. Centro de Biotecnologia Molecular Estrutural; Instituto de Física de São Carlos; Universidade de São Paulo; São Carlos-SP CEP 13566-590 Brazil

2. Laboratório de Bioinformática; Modelagem e Simulação de Biossistemas (LABIO)-Programa de Pós-Graduação em Biologia Celular e Molecular (PPGBCM) - Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS); Porto Alegre-RS Brazil

3. School of Electrical and Computer Engineering; Purdue University; West Lafayette Indiana 47907

4. DYNAMO/DYNAMOP; Institut de Biologie Structurale-Jean-Pierre Ebel; 41 rue Jules Horowitz, 38027 Grenoble Cedex 1, France (UMR 5075-CEA/CNRS/UJF Grenoble I)

5. Pittsburgh Supercomputing Center; National Resource for Biomedical Supercomputing Department; Pittsburgh

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23346/fullpdf

Reference18 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. QM/MM studies of enzymes

3. Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles

4. QM/MM Methods for Biomolecular Systems

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