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Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States

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dc.contributor.author Palazzesi, Ferruccio
dc.contributor.author Prakash, Meher K.
dc.contributor.author Bonomi, Massimiliano
dc.contributor.author Barducci, Alessandro
dc.date.accessioned 2017-01-04T09:39:41Z
dc.date.available 2017-01-04T09:39:41Z
dc.date.issued 2015
dc.identifier.citation Journal of Chemical Theory and Computation en_US
dc.identifier.citation 11 en_US
dc.identifier.citation 1 en_US
dc.identifier.citation Palazzesi, F.; Prakash, M. K.; Bonomi, M.; Barducci, A., Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States. Journal of Chemical Theory and Computation 2015, 11 (1), 2-7. en_US
dc.identifier.issn 1549-9618
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2037
dc.description Restricted access en_US
dc.description.abstract Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in modeling disordered peptides by combining enhanced-sampling MD simulations with NMR data. These force-fields generate significantly different conformational ensembles, and AMBER03w [Best and Mittal J. Phys. Chem. B 2010, 114, 14916-14923] provides the best agreement with experiments, which is further improved by adding the ILDN corrections [Lindorff-Larsen et al. Proteins 2010, 78, 1950-1958]. en_US
dc.description.uri 1549-9626 en_US
dc.description.uri http://dx.doi.org/10.1021/ct500718s en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights ?American Chemical Society, 2015 en_US
dc.subject Physical Chemistry en_US
dc.subject Atomic, Molecular & Chemical Physics en_US
dc.subject Molecular-Dynamics Simulations en_US
dc.subject Replica-Averaged Metadynamics en_US
dc.subject Well-Tempered Metadynamics en_US
dc.subject Folding Simulations en_US
dc.subject Structural Dynamics en_US
dc.subject Dipolar Couplings en_US
dc.subject NMR en_US
dc.subject Water en_US
dc.subject Mechanics en_US
dc.subject Efficient en_US
dc.title Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States en_US
dc.type Article en_US


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