Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling-Reference-Cited by-同舟云学术

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

Published:2012-01-10 Issue:2 Volume:8 Page:418-427
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Řezáč Jan¹,Lévy Bernard²,Demachy Isabelle²,de la Lande Aurélien²

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic

2. Laboratoire de Chimie Physique, CNRS UMR 8000, Université Paris-Sud. Bât. 349, Campus d’Orsay, 15 rue Jean Perrin, 91405 Orsay Cedex, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200570u

Reference60 articles.

1. Ground States of Constrained Systems: Application to Cerium Impurities

2. Frozen density functional approach for ab initio calculations of solvated molecules

3. Constraining the electron densities in DFT method as an effective way forab initio studies of metal-catalyzed reactions

4. Direct optimization method to study constrained systems within density-functional theory

5. The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

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