82 citations · 182 across the 6 of their papers we have counts for
6 papers
Quantum-Accurate Vibrational and Conformational Dynamics from Small Molecules to Proteins with Machine-Learned Force Fields
Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han +3
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Convention…
Quantum Machine Learning Corrects Classical Force Fields: Stretching DNA Base Pairs in Explicit Solvent
Joshua T. Berryman, Amirhossein Taghavi, Florian Mazur +1
In order to improve the accuracy of molecular dynamics simulations, classical force fields are supplemented with a kernel-based machine learning method trained on quantum-mechanica…
The Early Crystal Nucleation Process in Hard Spheres shows Synchronised Ordering and Densification
Joshua T. Berryman, Muhammad Anwar, Sven Dorosz +1
We investigate the early part of the crystal nucleation process in the hard sphere fluid using data produced by computer simulation. We find that hexagonal order manifests continuo…
Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow
Muhammad Anwar, Joshua T. Berryman, Tanja Schilling
We present a molecular dynamics simulation study of crystal nucleation from undercooled melts of n-alkanes, and we identify the molecular mechanism of homogeneous crystal nucleatio…
Free Energies by Thermodynamic Integration Relative to an Exact Solution, Used to Find the Handedness-Switching Salt Concentration for DNA
Joshua T. Berryman, Tanja Schilling
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative…
A General Algorithm for Sampling Rare Events in Non-Equilibrium and Non-Stationary Systems
Joshua T. Berryman, Tanja Schilling
Although many computational methods for rare event sampling exist, this type of calculation is not usually practical for general nonequilibrium conditions, with macroscopically irr…