196 citations · 246 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2009★ 50 cited
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…
cond-mat.mtrl-sci2007★ 196 cited
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…