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...

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Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Mona Koder Hamid, Linda K. Månsson, Viktoriia Meklesh, Per Persson, Marie Skepö
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	Frontiers Media S.A. 2022-10-01
Цуврал:	Frontiers in Molecular Biosciences
Нөхцлүүд:	intrinsically disordered proteins (IDPs) molecular dynamics force field (FF) water models adsorption conformational ensemble
Онлайн хандалт:	https://www.frontiersin.org/articles/10.3389/fmolb.2022.958175/full
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!