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Article: Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations

TitleResolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations
Authors
Issue Date2014
Citation
Journal of Chemical Theory and Computation, 2014, v. 10, p. 2528-2536 How to Cite?
AbstractWe develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.
Persistent Identifierhttp://hdl.handle.net/10722/200500

 

DC FieldValueLanguage
dc.contributor.authorShen, Len_US
dc.contributor.authorHu, Hen_US
dc.date.accessioned2014-08-21T06:48:45Z-
dc.date.available2014-08-21T06:48:45Z-
dc.date.issued2014en_US
dc.identifier.citationJournal of Chemical Theory and Computation, 2014, v. 10, p. 2528-2536en_US
dc.identifier.urihttp://hdl.handle.net/10722/200500-
dc.description.abstractWe develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.en_US
dc.languageengen_US
dc.relation.ispartofJournal of Chemical Theory and Computationen_US
dc.titleResolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulationsen_US
dc.typeArticleen_US
dc.identifier.emailShen, L: shenl@hku.hken_US
dc.identifier.emailHu, H: haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.identifier.doi10.1021/ct401029ken_US
dc.identifier.hkuros234702en_US
dc.identifier.volume10en_US
dc.identifier.spage2528en_US
dc.identifier.epage2536en_US

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