Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters
Accurate representations of van der Waals dispersion–repulsion interactions play an
important role in high-quality molecular dynamics simulations. Training the force field …
important role in high-quality molecular dynamics simulations. Training the force field …
Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters
Dispersion-repulsion interactions, commonly represented in atomistic force fields by the
Lennard-Jones (LJ) potential, play an important role in the accuracy of molecular …
Lennard-Jones (LJ) potential, play an important role in the accuracy of molecular …
Effects of External Perturbations on Protein Systems: A Microscopic View
Protein folding can be viewed as the origami engineering of biology resulting from the long
process of evolution. Even decades after its recognition, research efforts worldwide focus on …
process of evolution. Even decades after its recognition, research efforts worldwide focus on …