Conformational landscapes of artificial peptides predicted by various force fields: are we ready to simulate β-amino acids?-Reference-Cited by-同舟云学术

Conformational landscapes of artificial peptides predicted by various force fields: are we ready to simulate β-amino acids?

Published:2023 Issue:10 Volume:25 Page:7466-7476
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Park Jihye¹^ORCID,Lee Hee-Seung¹²^ORCID,Kim Hyungjun¹^ORCID,Choi Jeong-Mo³^ORCID

Affiliation:

1. Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, Republic of Korea

2. Center for Multiscale Chiral Architectures, KAIST, Yuseong-gu, Daejeon 34141, Republic of Korea

3. Department of Chemistry and Chemistry Institute for Functional Materials, Pusan National University, Geumjeong-gu, Busan 46241, Republic of Korea

Abstract

We assessed three popular force fields, AMBER ff14SB, CHARMM36m, and OPLS-AA/L in predicting conformational propensities of a β-peptide foldamer in different solvent conditions.

Funder

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05998C

Reference80 articles.

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2. Development of a Rotamer Library for Use in β-Peptide Foldamer Computational Design

3. Morphology Transformation of Foldamer Assemblies Triggered by Single Oxygen Atom on Critical Residue Switch

4. Foldamers: A Manifesto

5. Synthetic foldamers

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