Conformational Entropy as Collective Variable for Proteins-Reference-Cited by-同舟云学术

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Conformational Entropy as Collective Variable for Proteins

Published:2017-09-18 Issue:19 Volume:8 Page:4752-4756
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Palazzesi Ferruccio¹²^ORCID,Valsson Omar¹²³^ORCID,Parrinello Michele¹²³

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

2. Facoltà di Informatica, Instituto di Scienze Computationali, Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

3. National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.7b01770

Reference57 articles.

1. Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events

2. Local elevation: A method for improving the searching properties of molecular dynamics simulation

3. Predicting slow structural transitions in macromolecular systems: Conformational flooding

4. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

5. Escaping free-energy minima

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