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A combined molecular simulation-molecular theory method applied to a polyatomic molecule in a dense solvent
Simulation of small molecules, polymers, and proteins in dense solvents is an important class of problems both for processing the materials in liquids and for simulation of proteins in physiologically relevant solvent states. However, these simulations are expensive and sampling is inefficient du...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2005
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/119547 |
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| Summary: | Simulation of small molecules, polymers, and proteins in dense solvents
is an important class of problems both for processing the materials in liquids
and for simulation of proteins in physiologically relevant solvent states.
However, these simulations are expensive and sampling is inefficient due
to the ubiquitous dense solvent. Even in the absence of the dense solvent,
rigorous sampling of the configurational space of chain molecules
and polypeptides with traditional Metropolis Monte-Carlo, or molecular dynamics
is difficult due to long time scales associated with equilibration. In
this paper we discuss a series of configurational-bias Monte-Carlo (CBMC)
simulations that use a rigorous molecular theory based implicit solvent to
achieve an efficient sampling of a chain molecule in a dense liquid solvent.
The molecular theory captures solvent packing around the chain molecule
as well as the energetic effects of solvent-polymer interactions. It also accounts
for entropic effects in the solvent. |
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