On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations-Reference-Cited by-同舟云学术

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On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Published:2011-03-04 Issue:4 Volume:7 Page:890-897
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bucher Denis¹,Pierce Levi C. T.¹,McCammon J. Andrew¹,Markwick Phineus R. L.¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093- 0365, United States

Funder

Center for Theoretical Biological Physics University of California San Diego

Howard Hughes Medical Institute

National Institutes of Health

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100605v

Reference34 articles.

1. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

2. Dissociation of NaCl in water from ab initio molecular dynamics simulations

3. Targeting biomolecular flexibility with metadynamics

4. Hutter, J.; Marx, D.Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods;Cambridge University Press:Cambridge, U.K., 2009; p578.

5. QM/MM studies of enzymes

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