Results 21 to 30 of about 9,026,292 (300)
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]
, 2014 We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja +19 more
core +1 more source
Nature Communications, 2022 Molecular representations are fundamental tools for machine-learning models. The current work introduces a new set of molecular representations demonstrated to enable accurate predictions of molecular conformational energy and solvation free energy.
Amin Alibakhshi, Bernd Hartke
doaj +1 more source
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
core +1 more source
The Weighted Gaussian Curvature Derivative of a Space-Filling Diagram
Computational and Mathematical Biophysics, 2020 The morphometric approach [11, 14] writes the solvation free energy as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram.
Akopyan Arsenyi, Edelsbrunner Herbert
doaj +1 more source
SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes [PDF]
, 2022 Deep learning models based on NLP, mainly the Transformer family, have been successfully applied to solve many chemistry-related problems, but their applications are mostly limited to chemical reactions.
Yuan-Bin, She +7 more
core +2 more sources
Energetics of cosolvent effect on peptide aggregation
Biophysics and Physicobiology, 2019 The cosolvent effect on the equilibrium of peptide aggregation is reviewed from the energetic perspective. It is shown that the excess chemical potential is stationary against the variation of the distribution function for the configuration of a flexible
Nobuyuki Matubayasi, Keiichi Masutani
doaj +1 more source
Predicting Solvation Free Energies Using Parameter-Free Solvent Models [PDF]
The Journal of Physical Chemistry B, 2016 We present a new approach for predicting solvation free energies in nonaqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and the pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives
Misin, Maksim +2 more
openaire +4 more sources
Sultan Qaboos University Journal for Science, 2016 Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO ...
Mohammad Firoz Khan +3 more
doaj +1 more source
Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models [PDF]
Physical Chemistry Chemical Physics, 2016 A strategy based on molecular mechanics free energy of perturbation, seeded by quantum mechanics, is presented to take solvation energies into account in the context of periodic, solid–liquid interfaces.
Steinmann, Stephan +2 more
openaire +4 more sources
Frontiers in Molecular Biosciences, 2018 Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint.
Clarisse Gravina Ricci +6 more
doaj +1 more source