QM/MM Calculations with deMon2k

QM/MM Calculations with deMon2k

The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the b...

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Bibliographic Details
Main Authors: Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande
Format: Article
Language:English
Published: MDPI AG 2015-03-01
Series:Molecules
Subjects:
Quantum Mechanical/Molecular Mechanical
QM/MM
density functional theory
deMon2k software
biomolecular modeling
auxiliary DFT
double asymptotic expansion
constrained DFT
Online Access:http://www.mdpi.com/1420-3049/20/3/4780

Internet

http://www.mdpi.com/1420-3049/20/3/4780

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