Table of Contents
Int. J. Mol. Sci., Volume 20, Issue 18 (September-2 2019)
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Cover Story (view full-size image) A new protocol was developed to help in the quantum mechanical optimization of drug candidates in [...] Read more. A new protocol was developed to help in the quantum mechanical optimization of drug candidates in complex with their protein targets. This protocol involves a fragmenting approach for extraction of the drug–target interface for cost-efficient calculations. The hydration structure is computationally completed by fostering atomic-level calculations of all interactions of the complex interface with increased accuracy. The protocol was tested using structure-based calculation of the binding enthalpy of various complexes, including an immunological and a cancer target bound to large peptide ligands. View this paper.