Modified Protein-Water Interactions in CHARMM36m for Thermodynamics and Kinetics of Proteins in Dilute and Crowded Solutions

Modified Protein-Water Interactions in CHARMM36m for Thermodynamics and Kinetics of Proteins in Dilute and Crowded Solutions

Proper balance between protein-protein and protein-water interactions is vital for atomistic molecular dynamics (MD) simulations of globular proteins as well as intrinsically disordered proteins (IDPs). The overestimation of protein-protein interactions tends to make IDPs more compact than those in...

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Bibliographic Details
Main Authors: Daiki Matsubara, Kento Kasahara, Hisham M. Dokainish, Hiraku Oshima, Yuji Sugita
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Molecules
Subjects:
molecular dynamics simulation
enhanced sampling method
molecular force fields
van der Waals interaction
CHARMM36m
NBFIX
Online Access:https://www.mdpi.com/1420-3049/27/17/5726

Internet

https://www.mdpi.com/1420-3049/27/17/5726

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