We developed an optimisation algorithm for the distribution of the replicas for the RE-EDS method, which was published recently in J. Chem. Theory Comput. entitled Efficient Round-Trip Time Optimisation for Replica-Exchange Enveloping Distribution Sampling (RE-EDS).
Our study on learning from MD data to predict solvation free energies and partition coefficients was published recently in J. Chem. Inf. Model. entitled Molecular dynamics fingerprints (MDFP): Machine-learning from MD data to predict free-energy differences.
Our study on the improvement of the parametrization of the atomistic/coarse-grained interactions was published recently in J. Chem. Phys. entitled Improved accuracy of hybrid atomistic/coarse-grained simulations using reparametrised interactions.