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Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator

Development of accurate force field parameters for molecular ions in the context of a polarizable energy function based on the classical Drude oscillator is a crucial step towards an accurate polarizable model for modeling and simulations of biological macromolecules. Towards this goal we have under...

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Bibliographic Details
Published in:J Chem Inf Model
Main Authors: Lin, Fang-Yu, Lopes, Pedro E. M., Harder, Edward, Roux, Benoît, MacKerell, Alexander D.
Format: Artigo
Language:Inglês
Published: 2018
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5975207/
https://ncbi.nlm.nih.gov/pubmed/29624370
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00132
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