Effect of Conformational Equilibrium on Solvation Properties of 1,2-DCE in Water: A Solvation Thermodynamics and 3D-RISM Study

Abstract

The contributions of the enthalpy and entropy of solvation for the study of chemical and biological systems are important in the prediction, interpretation, and manipulation of these processes. The relation between solvation Gibbs energies, enthalpies, and entropies of solvation, and their rigorous relation with the conformational equilibrium, are derived for the first time and applied with a computational method, in accordance with the Solvation Thermodynamics previous results, to 1,2-dichloroethane solvation in water. The rigid conformer calculations in solution were performed by using PC+/3D-RISM approach, with the conformational averaged results for enthalpy and solvation Gibbs energy reproducing the experimental results quite successfully. A qualitative agreement in the entropy of solvation predictions was also observed.

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

“…The increase in the electrophilic index for the new fluvoxamine/serotonin complex and the new configuration of fluvoxamine compared to the fluvoxamine/serotonin and fluvoxamine complex means that the presence of electron donor/acceptor groups in the interaction of the new drug with serotonin creates a more electrophilic characteristic for the studied structures. [33][34] An important parameter for defining the spatial distribution of electron charge within a molecule is the molecular dipole moment, or. Although it is well known that's magnitude and direction depend on the size and shape of the molecule, the presence of various functional groups can lead to the formation of various dipole moments.…”