Journal of Computer-Aided Molecular Design Journal

Research

keywords

• 0304 Medicinal and Biomolecular Chemistry, 0307 Theoretical and Computational Chemistry

Other

publication venue for

• The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations 2020
• Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset 2017
• Overview of the SAMPL5 host-guest challenge: Are we doing better? 2017
• Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge 2016
• Guidelines for the analysis of free energy calculations. 2015
• Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations. 2014
• Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics. 2013