Explicit models of motions to understand protein side-chain dynamics
Chemical Physics
2022-11-23 v2
Abstract
Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forgoing mechanistic descriptions of motions. Model-free types of correlation functions cannot describe a large carbon-13 relaxation dataset in protein sidechains. Here, we use molecular dynamics simulations to design explicit models of motion and solve Fokker-Planck diffusion equations. These models of motion provide better agreement with relaxation data, mechanistic insight and a direct link to configuration entropy.
Keywords
Cite
@article{arxiv.2204.05813,
title = {Explicit models of motions to understand protein side-chain dynamics},
author = {Nicolas Bolik-Coulon and Olivier Languin-Cattoën and Diego Carnevale and Milan Zachrdla and Damien Laage and Fabio Sterpone and Guillaume Stirnemann and Fabien Ferrage},
journal= {arXiv preprint arXiv:2204.05813},
year = {2022}
}