Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation. [PDF]
J Chem Theory Comput, 2020 Calculating free energies of binding (ΔGbind) between ligands and their target protein is of major interest to drug discovery and safety, yet it is still associated with several challenges and difficulties. Linear interaction energy (LIE) is an efficient
Rifai EA +3 more
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A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems [PDF]
LiquidsUnderstanding the interactions between solutes and solvents is vital in many areas of the chemical sciences. Solvation free energy (SFE) is an important thermodynamic property in characterising molecular solvation and so accurate prediction of this ...
Jonathan G. M. Conn +2 more
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Calculation of Solvation Free Energies with DCOSMO-RS [PDF]
The Journal of Physical Chemistry A, 2015 The concept of dielectric continuum models has turned out to be very fruitful for the qualitative description of solvation effects in quantum chemical calculations, although from a theoretical perspective its basis is questionable, at least if applied to polar solvents, because the electrostatic nearest neighbor interactions in polar solvents are much ...
Klamt, Andreas, Diedenhofen, Michael
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Modeling Free Energies of Solvation in Olive Oil [PDF]
Molecular Pharmaceutics, 2008 Olive oil partition coefficients are useful for modeling the bioavailability of drug-like compounds. We have recently developed an accurate solvation model called SM8 for aqueous and organic solvents (Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput.
Adam C, Chamberlin +3 more
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Free Energy Landscape of Sodium Solvation into Graphite [PDF]
The Journal of Physical Chemistry C, 2018 15 pages, 4 ...
Ali Kachmar, William A. Goddard
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SOLVATION EFFECTS ON FREE ENERGY SURFACE OF POLYALANINE [PDF]
International Journal of Modern Physics C, 2005 We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway exhaustively. We have simulated and compared the system in vacuo and in solvent, and examined the changes in the free ...
Celik, T +3 more
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Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory [PDF]
, 2010 Gas to solution phase Gibbs free energies of solvation at 298.15 K for transfer of six representative combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) were calculated at the Gaussian-4 (G4) level of theory using the IEFPCM-UFF ...
Sierra Rayne, Kaya Forest
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Advances in Materials Science and Engineering, 2022 The energies of frontiers molecular orbitals and derived electronic parameters are widely used to explain experimentally obtained inhibition effectiveness of several organic inhibitors against metallic corrosion.
Brahim El Ibrahimi
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Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations [PDF]
, 2013 We introduce the novel concept of an intrinsic free energy profile, allowing one to remove the artificial smearing caused by thermal capillary waves, which renders difficulties for the calculation of free energy profiles across fluid interfaces in ...
D. S. Cordeiro, M. Natalia +13 more
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Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations [PDF]
, 2022 Molecular simulations are becoming a common tool for the investigation of dynamic and thermodynamic properties of novel solvents such as ionic liquids and the more recent deep eutectic solvents.
Qiaole, He +3 more
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