Coarse-grained molecular dynamics simulation of protein conformational change coupled to ligand binding-Reference-Cited by-同舟云学术

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Coarse-grained molecular dynamics simulation of protein conformational change coupled to ligand binding

Published:2020-03 Issue: Volume:742 Page:137144
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Negami Tatsuki,Shimizu Kentaro,Terada Tohru^ORCID

Funder

JSPS KAKENHI

(Basis for Supporting Innovative Drug Discovery and Life Science Research [BINDS])

AMED

MEXT as “Priority Issue on Post-K Computer”

HPCI System Research Project

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference28 articles.

1. Structural mechanisms for domain movements in proteins;Gerstein;Biochemistry,1994

2. A structural classification of substrate-binding proteins;Berntsson;FEBS Lett.,2010

3. Application of a Theory of Enzyme Specificity to Protein Synthesis;Koshland;Proc. Natl. Acad. Sci. U. S. A.,1958

4. Conformational changes and drug action;Burgen;Fed. Proc.,1981

5. A role for both conformational selection and induced fit in ligand binding by the LAO protein;Silva;PLoS Comput. Biol.,2011

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2. Kinetic Mechanism of Surfactant-Based Molecular Recognition: Selective Permeability across an Oil–Water Interface Regulated by Supramolecular Aggregates;The Journal of Physical Chemistry B;2023-11-16

3. Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness;Journal of Chemical Theory and Computation;2023-09-01

4. Switching Gō-Martinifor Investigating Protein Conformational Transitions and Associated Protein-Lipid Interactions;2023-08-22

5. Towards design of drugs and delivery systems with the Martini coarse-grained model;QRB Discovery;2022

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