Structure Determination of Challenging Protein–Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Structure Determination of Challenging Protein–Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations

Published:2023-03-29 Issue:7 Volume:63 Page:2058-2072
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Mondal Arup¹^ORCID,Swapna G.V.T.²³,Lopez Maria M.³,Klang Laura³,Hao Jingzhou³,Ma LiChung²,Roth Monica J.²,Montelione Gaetano T.³^ORCID,Perez Alberto¹^ORCID

Affiliation:

1. The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

2. Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States

3. Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States

Funder

American Cancer Society

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01595

Reference61 articles.

1. Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors

2. Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes