How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG?-Reference-Cited by-同舟云学术

How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG?

Published:2022 Issue:7 Volume:13 Page:1957-1971
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Reid Lauren M.¹²³^ORCID,Guzzetti Ileana⁴,Svensson Tor⁴,Carlsson Anna-Carin⁵^ORCID,Su Wu⁴,Leek Tomas⁴,von Sydow Lena⁴,Czechtizky Werngard⁴,Miljak Marija¹,Verma Chandra²⁶⁷^ORCID,De Maria Leonardo⁴^ORCID,Essex Jonathan W.¹^ORCID

Affiliation:

1. School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK

2. Bioinformatics Institute (A*STAR), 30 Biolpolis Street, Matrix, 138671, Singapore

3. MedChemica Ltd, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK

4. Medical Chemistry, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

5. Early Chemical Development, Pharmaceutical Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

6. Department of Biological Sciences, National University of Singapore, 16 Science Drive 4, 117558, Singapore

7. School of Biological Sciences, Nanyang Technological University, 60 Nanyang Dr, 637551, Singapore

Abstract

A protocol for simulating intrinsically disordered peptides in aqueous and hydrophobic solvents is proposed. Results from four force fields are compared with experiment. CHARMM36m performs the best for the simulated IDPs in all environments.

Funder

University of Southampton

Agency for Science, Technology and Research

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC03496K

Reference86 articles.

1. Intrinsically Disordered Proteins and Their “Mysterious” (Meta)Physics

2. The Mysterious Unfoldome: Structureless, Underappreciated, Yet Vital Part of Any Given Proteome