Alchemical prediction of hydration free energies for SAMPL

Overview of attention for article published in Perspectives in Drug Discovery and Design, December 2011

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Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge

Computational Chemistry Daily, 29 Jun 2021

link.springer.com - The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational…

Implementation of adaptive integration method for free energy calculations in molecular systems

Computational Chemistry Daily, 16 Mar 2020

peerj.com - All methods, code and simulation input files are available in the supplemental materials. For this study, we…