Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 3, Pages 918-923Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500031v
Keywords
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Funding
- National Science Foundation [MCB 0952514]
- NSF [CNS-1006860, EPS-1006860, EPS-0919443]
- Direct For Biological Sciences
- Div Of Molecular and Cellular Bioscience [0952514] Funding Source: National Science Foundation
- Division Of Computer and Network Systems
- Direct For Computer & Info Scie & Enginr [1126709] Funding Source: National Science Foundation
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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 beta-hairpins with varied stabilities.
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