A top-down and bottom-up combined strategy for parameterization of coarse-grained force fields for phospholipids-Reference-Cited by-同舟云学术

A top-down and bottom-up combined strategy for parameterization of coarse-grained force fields for phospholipids

Published:2023 Issue:9 Volume:25 Page:6757-6767
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wan Mingwei¹²,Song Junjie²,Yang Ying²,Gao Lianghui²^ORCID,Fang Weihai¹²^ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

2. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, 19 Xin-Jie-Kou-Wai Street, Beijing 100875, China

Abstract

Coarse-grained force fields for phospholipids developed by combining a bottom-up strategy optimizing cross-termed parameters and a top-down strategy optimizing self-termed interactions.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

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/D2CP05384E

Reference70 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations

3. The MARTINI Coarse-Grained Force Field: Extension to Proteins

4. Martini Coarse-Grained Force Field: Extension to Carbohydrates

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