196 citations · 246 across the 5 of their papers we have counts for
5 papers
Toward a universal water model: First principles simulations from the dimer to the liquid phase
Volodymyr Babin, Gregory R. Medders, Francesco Paesani
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liqu…
A critical assessment of two-body and three-body interactions in water
Gregory R. Medders, Volodymyr Babin, Francesco Paesani
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to t…
Conformational free energies of methyl--L-iduronic and methyl--D-glucuronic acids in water
Volodymyr Babin, Celeste Sagui
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrell…
Adaptively Biased Molecular Dynamics for Free Energy Calculations
Volodymyr Babin, Christopher Roland, Celeste Sagui
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD me…
Effects of confinement on self-assembling systems
A. Ciach, V. Babin, M. Tasinkevych
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement ha…