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Journal of Computer-Aided Molecular Design
0304 Medicinal and Biomolecular Chemistry, 0307 Theoretical and Computational Chemistry
publication venue for
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Overview of the SAMPL5 host-guest challenge: Are we doing better?
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Guidelines for the analysis of free energy calculations.
Converging free energies of binding in cucurbituril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.