Application of biasing-potential replica-exchange simulations for loop modeling and refinement of proteins in explicit solvent

Proteins
Srinivasaraghavan Kannan, Martin Zacharias

Abstract

Comparative or homology modeling of a target protein based on sequence similarity to a protein with known structure is widely used to provide structural models of proteins. Depending on the target-template similarity these model structures may contain regions of limited structural accuracy. In principle, molecular dynamics (MD) simulations can be used to refine protein model structures and also to model loop regions that connect structurally conserved regions but it is limited by the currently accessible simulation time scales. A recently developed biasing potential replica exchange (BP-REMD) method was used to refine loops and complete decoy protein structures at atomic resolution including explicit solvent. In standard REMD simulations several replicas of a system are run in parallel at different temperatures allowing exchanges at preset time intervals. In a BP-REMD simulation replicas are controlled by various levels of a biasing potential to reduce the energy barriers associated with peptide backbone dihedral transitions. The method requires much fewer replicas for efficient sampling compared with T-REMD. Application of the approach to several protein loops indicated improved conformational sampling of backbone dihedral ang...Continue Reading

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Citations

Apr 10, 2012·Annual Review of Chemical and Biomolecular Engineering·Sadanand SinghJuan J de Pablo
Mar 1, 2011·BMC Bioinformatics·Marcin Cieślik, Cameron Mura
Jan 10, 2013·Biochimica Et Biophysica Acta·Katja Ostermeir, Martin Zacharias
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May 12, 2019·International Journal of Molecular Sciences·Recep Adiyaman, Liam James McGuffin
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May 27, 2014·Journal of Chemical Information and Modeling·Manuel P Luitz, Martin Zacharias
May 8, 2012·Journal of Chemical Theory and Computation·Shide LiangDaron M Standley

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