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A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation
A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary f...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | Chem Phys Lett |
|---|---|
| Prif Awduron: | , , , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2014
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4231827/ https://ncbi.nlm.nih.gov/pubmed/25404761 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2014.10.033 |
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