… docking and the binding models between the inhibitor and 14-3-… This study has shown that
there are two potential 14-3-3σ … van der Walls interaction, solvation free energies and entropy. …

… modeling, in particular, the double reference approach, the periodic continuum solvation …
surface walking method based on the machine learning potential energy surface (SSW-NN)…

… solvation energies estimated from the B3LYP/6-31G(d,p) level with polarizable continuum
(PCM) solvation models … matrix, the strength of the solvation can not be calculated accurately. …

… All models are incompatible with elementary considerations of proton solvation. Unlike
water which is predominantly tetrahedral the solvated HO" cation is a nearly plane-trigonal …

… it can be a challenging task because modeling the full-dimensional potential energy surface
… is the characteristic energy of the Lennard-Jones potential of particle 𝑖. As shown in the …

… the effective dielectric friction for modeling low barrier electron … high time resolution methanol
solvation experiments reported in … potential consists of a Lennard-Jones termanda dipole-…

… force elds and water models. The Journal of Physical Chemistry B, 110(35):17616 17626,
2006. … Modeling the backbone dynamics of reduced and oxidized solvated rat microsomal …

… (ERnST) to calculate the solvation free energy of halothane into the … -Jones potential, which
was first applied by Rahman [33]: … Subsequently, more sophisticated models were developed …

… In the two hydrogenation models, we investigated the mechanisms of CO2RRs on Cu@C2N
and Cu@C2N/G catalysts through density functional theory calculations. Notably, in the H-…

… Taiwan natural product database by molecular docking and the binding models between the
inhibitor and 14-3-3σ … This study has shown that there are two potential 14-3-3 σ inhibitors. …