Sampling of Protein Conformational Space Using Hybrid Simulations: A Critical Assessment of Recent Methods

Sampling of Protein Conformational Space Using Hybrid Simulations: A Critical Assessment of Recent Methods

Recent years have seen several hybrid simulation methods for exploring the conformational space of proteins and their complexes or assemblies. These methods often combine fast analytical approaches with computationally expensive full atomic molecular dynamics (MD) simulations with the goal of rapidl...

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Bibliographic Details
Main Authors: Burak T. Kaynak, James M. Krieger, Balint Dudas, Zakaria L. Dahmani, Mauricio G. S. Costa, Erika Balog, Ana Ligia Scott, Pemra Doruker, David Perahia, Ivet Bahar
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-02-01
Series:Frontiers in Molecular Biosciences
Subjects:
conformational landscape/space
normal mode analysis
molecular simulations
elastic network models
HIV-1 protease
triosephosphate isomerase
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.832847/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2022.832847/full

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