Solvation effects on chemical reactions can have a significant impact on the development of chemical processes in the pharmaceutical industry.  Evaluating solvation effects at the atomic level would provide greater insight and understanding into their impact on chemical transformations. Initial results on the development of a solvation modeling protocol which combines classical/ab-initio molecular dynamics and density functional theory-based techniques to address this will be discussed.

Computational approach to understanding solvent effects on chemical processes in the pharmaceutical industry

ACS Spring 2022

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