Accelerate sampling in atomistic energy landscapes using topology-based coarse-grained models
| dc.citation.doi | 10.1021/ct500031v | en_US |
| dc.citation.epage | 923 | en_US |
| dc.citation.issue | 3 | en_US |
| dc.citation.jtitle | Journal of Chemical Theory and Computation | en_US |
| dc.citation.spage | 918 | en_US |
| dc.citation.volume | 10 | en_US |
| dc.contributor.author | Zhang, Weihong | |
| dc.contributor.author | Chen, Jianhan | |
| dc.contributor.authoreid | jianhanc | en_US |
| dc.date.accessioned | 2014-12-03T22:53:43Z | |
| dc.date.available | 2014-12-03T22:53:43Z | |
| dc.date.issued | 2014-12-03 | |
| dc.date.published | 2014 | en_US |
| dc.description.abstract | We describe a multiscale enhanced sampling (MSES) method where efficient topology-based coarse-grained models are coupled with all-atom ones to enhance the sampling of atomistic protein energy landscape. The bias from the coupling is removed by Hamiltonian replica exchange, thus allowing one to benefit simultaneously from faster transitions of coarse-grained modeling and accuracy of atomistic force fields. The method is demonstrated by calculating the conformational equilibria of several small but nontrivial β-hairpins with varied stabilities. | en_US |
| dc.identifier.uri | http://hdl.handle.net/2097/18788 | |
| dc.language.iso | en_US | en_US |
| dc.relation.uri | http://pubs.acs.org/doi/abs/10.1021/ct500031v | en_US |
| dc.rights | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright (c) American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ct500031v. Permission to archive granted by American Chemical Society, Sept. 30, 2014. | en_US |
| dc.subject | Multi-Scale | en_US |
| dc.subject | Enhanced Sampling | en_US |
| dc.subject | Implicit Solvent | en_US |
| dc.subject | Protein Folding | en_US |
| dc.subject | Replica Exchange | en_US |
| dc.subject | Conformational Ensemble | en_US |
| dc.subject | Hairpin | en_US |
| dc.title | Accelerate sampling in atomistic energy landscapes using topology-based coarse-grained models | en_US |
| dc.type | Article (author version) | en_US |
