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How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics

  • Published:2020-08-07 Issue:5 Volume:153 Page:054125
  • ISSN:0021-9606
  • Container-title:The Journal of Chemical Physics
  • language:en
  • Short-container-title:J. Chem. Phys.

Author:

Khan Salman A.1ORCID,Dickson Bradley M.2ORCID,Peters Baron34ORCID

Affiliation:

1. Department of Chemical Engineering, University of California, Santa Barbara, California 93106-5080, USA

2. Van Andel Research Institute, Grand Rapids, Michigan 49503, USA

3. Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

4. Department of Chemistry and Biochemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

Funder

National Science Foundation

Van Andel Research Institute

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 11 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Splitting probabilities as optimal controllers of rare reactive events;The Journal of Chemical Physics;2024-08-05

2. Dynamical Reweighting for Biased Rare Event Simulations;Annual Review of Physical Chemistry;2024-06-28

3. Short-Time Infrequent Metadynamics for Improved Kinetics Inference;Journal of Chemical Theory and Computation;2024-04-26

4. Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics;Journal of Computational Chemistry;2024-02-27

5. Kinetics from Metadynamics: Principles, Applications, and Outlook;Journal of Chemical Theory and Computation;2023-08-16
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