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Local kernel regression and neural network approaches to the conformational l...
The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of... -
Iterative unbiasing of quasi-equilibrium sampling
This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased... -
Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from Molecula...
The leucine-lysine amphiphilic peptide LKα14 has been used to study fundamental driving forces in processes such as peptide-surface binding and biomineralization. Here, we... -
Enhanced sampling of transition states
The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of... -
Enhanced sampling of transition states
The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of...
