… We used molecular dynamics simulations in explicit TIP3P water to compute the hydration
free energies for a set of 504 neutral compounds. We compared the results with experimental …

… The results are compared with direct atomistic simulations. Several methodological … molecular
and not atomic ions. We show that even without taking into account effects such as water …

… fully atomistic simulations using classical molecular dynamics (MD) simulations, the software
package GROMACS along with the CLAYFF forcefield and the SPC/E water model. We …

… Atomistic simulations of hydrated uracil clusters have been … up to ns) molecular dynamics
simulations have been performed … We have reported elsewhere that tight binding simulations of …

… As we wish to model the hydration energies as a function of coverage, atomistic … We
have used atomistic simulation techniques to model the adsorption of water onto the planar …

… and atomistic simulations to investigate the interactions of water … associatively and
dissociatively adsorbed water on the {… a test of the atomistic simulation approach. We calculated …

… cementitious materials where bulk hydration reactions and interactions … of atomistic modelling
techniques, using empirical potentials, to explore the water–matrix interactions in hydrated …

… here and the hydration free … atomistic simulations, via finite-difference analysis of ΔG hyd
(P,T) values calculated at different pressures P and temperatures T. Alternatively, the hydration …

… We validated our method using analytic test distributions and applied it to atomistic
simulations of a water box. With an accuracy of better than 9.6%, the obtained spatial resolution …

… atomistic molecular dynamics simulations of a hydration layer … (MgCO 3 ), as well as simulations
of AFM imaging on these three … to distinguish between water molecules coordinating the …