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arXiv · 2204.05813

Explicit models of motions to understand protein side-chain dynamics

Nicolas Bolik-Coulon·Olivier Languin-Cattoën·Diego Carnevale·Milan Zachrdla·Damien Laage·Fabio Sterpone·Guillaume Stirnemann·Fabien Ferrage
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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.

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Nicolas Bolik-Coulon, Olivier Languin-Cattoën, Diego Carnevale, Milan Zachrdla, Damien Laage, Fabio Sterpone, Guillaume Stirnemann, Fabien Ferrage. 2022-04-12. Explicit models of motions to understand protein side-chain dynamics. https://doi.org/10.1103/physrevlett.129.203001

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