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Drude Polarizable Force Field Parametrization of Carboxylate and N-acetyl Amine Carbohydrate Derivatives

In this work, we report the development of Drude polarizable force-field parameters for the carboxylate and N-acetyl amine derivatives, extending the functionality of existing Drude polarizable carbohydrate force field. The force field parameters have been developed in a hierarchical manner, reprodu...

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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Chem Theory Comput
Prif Awduron: Pandey, Poonam, Aytenfisu, Asaminew H., MacKerell, Alexander D., Mallajosyula, Sairam S.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2019
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC6852669/
https://ncbi.nlm.nih.gov/pubmed/31411469
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00327
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