Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments

Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments

This study investigates possible structural changes of an intrinsically disordered protein (IDP) when it adsorbs to a solid surface. Experiments on IDPs primarily result in ensemble averages due to their high dynamics. Therefore, molecular dynamics (MD) simulations are crucial for obtaining more det...

Full description

Bibliographic Details
Main Authors: Mona Koder Hamid, Linda K. Månsson, Viktoriia Meklesh, Per Persson, Marie Skepö
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-10-01
Series:Frontiers in Molecular Biosciences
Subjects:
intrinsically disordered proteins (IDPs)
molecular dynamics
force field (FF)
water models
adsorption
conformational ensemble
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.958175/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2022.958175/full

Similar Items