LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields-Reference-Cited by-同舟云学术

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LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

Published:2016-01-18 Issue:11 Volume:37 Page:1019-1029
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Kratz Eric G.¹,Walker Alice R.¹,Lagardère Louis²³,Lipparini Filippo⁴,Piquemal Jean-Philip²,Andrés Cisneros G.¹

Affiliation:

1. Department of Chemistry; Wayne State University; Detroit Michigan 48202

2. Laboratoire De Chimie Théorique, UPMC Univ. Paris 06; UMR 7617 Paris F-75005 France

3. Institut Du Calcul Et De La Simulation, UPMC Univ. Paris 06; Paris F-75005 France

4. Institut Fur Physikalische Chemie, Universitat Mainz; Duesbergweg 10-14 Mainz D-55128 Germany

Funder

National institutes of Health

Direction Générale de l'Armement (DGA) - Maitrise NRBC of the French Ministry of Defense

Alexander von Humboldt Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24295/fullpdf

Reference108 articles.

1. Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials

2. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation

3. Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations

4. Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order “chain-of-replicas” methods

5. Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions

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