… (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-…

… solvation shell effects strongly on the water structure in aqueous solution, like Cl- anion makes
water more slow meaning ionic solvation … use the molecular modeling software TINKER …

… 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. …

… Simulation was conducted in explicit solvation model and the GROMOS 96 43a1 force field
was used. The parallel-tempering, or replica-exchange, algorithm was employed to enhance …

… It will mainly focus on the analysis and discussion of development status and potential integration
… Crystal structure representations for machine learning models of formation energies[J]. …

… During refinement, a sequence error was discovered in the PDB models 2hfl and 3hfl. Two
… Solvation and intermolecular crystal contacts in the HyHEL-5 epitope region of lysozyme …

… Several models of SEM can examine any part of a 6-inch (15 … abilities to solvate with
dipole interactions; a measures … hydrogen bond basicity, the solvation coefficients would be …

… It was focused on the characteristics and the solvation effect on … der Waals interaction, and
the solvation effect resulted a prodigious … Ab initio modeling of quantum transport properties of …

… The benchmark results indicate that the optimized machine learning models are among
the best predictors in identifying PPI sites on protein surfaces. In particular, the PPI site …