Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data-Reference-Cited by-同舟云学术

Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data

Published:2022-11-17 Issue:12 Volume:18 Page:7733-7750
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Qi Guowei¹^ORCID,Vrettas Michail D.²^ORCID,Biancaniello Carmen²,Sanz-Hernandez Maximo³,Cafolla Conor T.¹,Morgan John W. R.¹,Wang Yifei¹,De Simone Alfonso²^ORCID,Wales David J.¹^ORCID

Affiliation:

1. Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.

2. Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy

3. Department of Life Sciences, Imperial College London, South Kensington, LondonSW7 2AZ, U.K.

Funder

Engineering and Physical Sciences Research Council

Winston Churchill Foundation of the United States

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00657

Reference79 articles.

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5. Three key residues form a critical contact network in a protein folding transition state

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