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Implementation of Extended Lagrangian Dynamics in GROMACS for Polarizable Simulations Using the Classical Drude Oscillator Model

Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straight forward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, whic...

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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Comput Chem
Prif Awduron: Lemkul, Justin A., Roux, Benoît, van der Spoel, David, MacKerell, Alexander D.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2015
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC4481176/
https://ncbi.nlm.nih.gov/pubmed/25962472
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23937
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