Computationally Efficient Multiconfigurational Reactive Molecular Dynamics-Reference-Cited by-同舟云学术

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

Published:2012-09-04 Issue:12 Volume:8 Page:4863-4875
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yamashita Takefumi¹,Peng Yuxing²,Knight Chris³,Voth Gregory A.²³

Affiliation:

1. Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Tokyo, Japan

2. Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, Chicago, IL 6063

3. Computing, Environment, and Life Sciences, Argonne National Laboratory, Argonne, Illinois 60439, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3006437

Reference64 articles.

1. Real-World Predictions from Ab Initio Molecular Dynamics Simulations

2. The Membrane Modulates Internal Proton Transfer in Cytochrome c Oxidase

3. QM/MM Methods for Biomolecular Systems

4. QM/MM: what have we learned, where are we, and where do we go from here?

5. Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

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