Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy-Reference-Cited by-同舟云学术

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Published:2020-01-30 Issue:3 Volume:16 Page:1618-1629
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Foglia Nicolás O.¹,González Lebrero Mariano C.¹,Biekofsky Rodolfo R.²,Estrin Darío A.¹^ORCID

Affiliation:

1. Departamento de Quı́mica Inorgánica, Analı́tica y Quı́mica Fı́sica/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires C1428EHA, Argentina

2. Moebius Research Ltd., Systems Biomedicine, 24 Chedworth House, West Green Rd, N15 5EH London, U.K.

Funder

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica

Universidad de Buenos Aires

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01081

Reference56 articles.

1. Recent developments in methods for identifying reaction coordinates

2. Artificial reaction coordinate “tunneling” in free-energy calculations: The catalytic reaction of RNase H

3. Reaction Coordinates and Mechanistic Hypothesis Tests

4. Coarse Master Equations for Peptide Folding Dynamics

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