2 papers
physics.chem-ph2024
Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
Felix Pultar, Moritz Thuerlemann, Igor Gordiy +2
We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybri…
physics.chem-ph2020
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
Lennard Böselt, Moritz Thürlemann, Sereina Riniker
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the…