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Robustness in the fitting of Molecular Mechanics parameters

Automated methods for force field parametrization have attracted renewed interest of the community, but the robustness issues associated with the often ill-conditioned nature of parameter optimization have been vastly underappreciated in the recent literature. For this reason, the present paper offe...

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Bibliographic Details
Published in:J Comput Chem
Main Authors: Vanommeslaeghe, Kenno, Yang, Mingjun, MacKerell, Alexander D.
Format: Artigo
Language:Inglês
Published: 2015
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4412823/
https://ncbi.nlm.nih.gov/pubmed/25826578
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23897
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