publication venue for
- Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation 2022
- 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