… with 3D-RISM-KH and investigate the effect of the choice of the water model for both methods.
Our results show that 3D-RISM… The combined use of MD and 3D-RISM-KH emerges as an …

… While the 3D-RISM theory handles infinite systems as to … simulation and the 3D-RISM
theory. The combined method utilizes the advantages both of MD simulations and of the 3D-RISM …

… molecular dynamics (MD) simulation, the three-dimensional reference interaction site model
(3D-RISM), … Near physiological concentrations, MD simulation and 3D-RISM estimates are …

… first principles simultaneously with evaluation of molecular dynamics (MD) by solving …
3DRISM/HNC approach exhibits somewhat smaller but still too big discrepancy with the simulation …

… molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained
from the 3D-RISM-KH molecular … steps by converging the 3D-RISM-KH integral equations. …

… molecular dynamics simulations, recent developments in the 3D reference interaction site
model (3D-RISM) … However, 3D-RISM produces atomic-site, rather than molecular, density …

… The solvation forces are obtained analytically by converging the 3D-RISM-KH integral …
solutions to 3D-RISM-KH. For illustration, we applied the multiscale OIN/SFCE/3D-RISM-KH …

… To facilitate the direct comparison between the PMFs obtained with 3D-RISM and the ones
obtained with US MD simulations, we used the same trapezoidal correction described above, …

… One distinction of the water treatment between the 3D-RISM and … RISM calculation. K + and
Cl − ions were included in the MD simulation system, whereas they were ignored in the RISM …

… of molecular dynamics simulation and a liquid state integral equation theory named Reference
Interaction Site Model (RISM) … version of RISM, three-dimensional RISM (3D-RISM) 33,34 …