Abstract
NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.
Funder
Ministerio de Ciencia e Innovacion
Agencia Canaria de Investigación, Innovación y Sociedad de la Información
National Scientific and Technical Research Council
Agencia Nacional de Promoción Científica y Tecnológica
National University of Rosario
Subject
Drug Discovery,Pharmacology, Toxicology and Pharmaceutics (miscellaneous),Pharmaceutical Science
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