729 citations · 1.3k across the 19 of their papers we have counts for
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Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations
Gabriela B. Correa, Charlles R. A. Abreu, Nisanth N. Nair +1
Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational mode…
Enhancing molecular dynamics with equivariant machine-learned densities
Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving elect…
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…
Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix
Xuecheng Shao, Lukas Paetow, Mark E. Tuckerman +1
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system…
Characterizing and contrasting structural proton transport mechanisms in azole hydrogen bond networks using ab initio molecular dynamics
Austin O. Atsango, Mark E. Tuckerman, Thomas E. Markland
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from bi…
Elucidating the proton transport pathways in liquid imidazole with first-principles molecular dynamics
Zhuoran Long, Austin O. Atsango, Joseph A. Napoli +2
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretica…