New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms [PDF]
Journal of Cheminformatics, 2013 Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors.
Choi Hwanho, Kang Hongsuk, Park Hwangseo
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Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC) [PDF]
, 2021 We highlight the most recent developments of the solvation-layer interface condition (SLIC) continuum dielectric model in predicting solvation thermodynamics of neutral small molecules in water and multiple ionic liquids.
Jaydeep, Bardhan +3 more
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Optimal Relabeling of Water Molecules and Single-Molecule Entropy Estimation
Biophysica, 2021 Estimation of solvent entropy from equilibrium molecular dynamics simulations is a long-standing problem in statistical mechanics. In recent years, methods that estimate entropy using k-th nearest neighbours (kNN) have been applied to internal degrees of
Federico Fogolari, Gennaro Esposito
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Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model [PDF]
, 2021 Accurate theoretical evaluation of solvation free energy is challenging. Here the authors introduce a machine-learning based polarizable continuum solvation approach to improve the accuracy of widely accepted continuum solvation models by almost one ...
Amin Alibakhshi +3 more
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Ca+ Ions Solvated in Helium Clusters
Molecules, 2021 We present a combined experimental and theoretical investigation on Ca+ ions in helium droplets, HeNCa+. The clusters have been formed in the laboratory by means of electron-impact ionization of Ca-doped helium nanodroplets.
Massimiliano Bartolomei +8 more
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Solvation-Induced Conformational Switching of Trisphthalocyanates for Control of Their Magnetic Properties [PDF]
, 2023 Stabilization of different conformers of sandwich phthalocyaninates by changing the solvation environment has been demonstrated with the examples of new heteroleptic yttrium(III) and terbium(III) triple-decker complexes [(BuO)8Pc]M[(BuO)8Pc]M[(15C5)4Pc] (
Aslan Yu. Tsivadze (1625803) +17 more
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Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy [PDF]
, 2022 We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine learning model (DirectML) to predict solvation free energy and enthalpy at 298 K.
William H., Green +5 more
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Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning
Frontiers in Chemistry, 2021 Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small molecule drug.
Johannes R. Loeffler +6 more
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Solvation-Anionic Exchange Mechanism of Solvent Extraction: Enhanced U(VI) Uptake by Tetradentate Phenanthroline Ligands [PDF]
, 2022 Phenanthroline diamides (L) demonstrated a unique ability to extract uranium from nitric acid solutions into a polar organic solvent forming complexes of 1:2 stoichiometry as tight ion pairs {[UO2LNO3]+[UO2(NO3)3]−} by a novel extraction mechanism, which
Igor P. Gloriozov (555980) +27 more
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Inorganics, 2021 Information resulting from a comprehensive investigation into the intrinsic strengths of hydrated divalent magnesium clusters is useful for elucidating the role of aqueous solvents on the Mg2+ ion, which can be related to those in bulk aqueous solution ...
Alexis Antoinette Ann Delgado +2 more
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