Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 · doi:10.26434/chemrxiv.11215025.v1
preprint OA: closed CC-BY-NC-ND-4.0
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Abstract

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values.

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License: CC-BY-NC-ND-4.0