Assessing the Performance of Peptide Force Fields for Modeling the Solution Structural Ensembles of Cyclic Peptides-Reference-Cited by-同舟云学术

Assessing the Performance of Peptide Force Fields for Modeling the Solution Structural Ensembles of Cyclic Peptides

Published:2024-05-24 Issue:22 Volume:128 Page:5281-5292
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Miao Jiayuan¹^ORCID,Ghosh Arghya Pratim¹,Ho Minh Ngoc¹^ORCID,Li Chengxi²³⁴,Huang Xuejian⁵,Pentelute Bradley L.²^ORCID,Baleja James D.⁵^ORCID,Lin Yu-Shan¹^ORCID

Affiliation:

1. Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States

2. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

3. College of Chemical and Biological Engineering, Zhejiang University, Hangzhou, Zhejiang 310030, China

4. Engineering Research Center of Functional Materials Intelligent Manufacturing of Zhejiang Province, ZJU-Hangzhou Global Scientific and Technological Innovation Center, Hangzhou, Zhejiang 311215, China

5. Graduate Program in Pharmacology and Experimental Therapeutics, Graduate School of Biomedical Sciences, Tufts University, Boston, Massachusetts 02111, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.4c00157

Reference44 articles.

1. Cyclic peptide natural products chart the frontier of oral bioavailability in the pursuit of undruggable targets

2. Elucidating Solution Structures of Cyclic Peptides Using Molecular Dynamics Simulations

3. Cyclic Peptide Linker Design and Optimization by Molecular Dynamics Simulations

4. Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders

5. Hydration Changes Implicated in the Remarkable Temperature-Dependent Membrane Permeation of Cyclosporin A

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