Results 31 to 40 of about 9,026,292 (300)
Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach
J, 2022 The stability of a protein is determined from its properties and surrounding solvent. In our previous study, the total energy as a sum of the conformational and solvation free energies was demonstrated to be an appropriate energy function for evaluating ...
Yutaka Maruyama, Ayori Mitsutake
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Solvation Free Energies in Subsystem Density Functional Theory
Journal of Chemical Theory and Computation, 2022 54 pages, 11 ...
Moritz Bensberg +4 more
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Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies
LiquidsA new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions.
William E. Acree, Costas Panayiotou
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Nonpolar Solvation Free Energies of Protein−Ligand Complexes
Journal of Chemical Theory and Computation, 2010 Recent investigations have indicated that different solvation methods give qualitatively different results for the nonpolar solvation contribution to ligand-binding affinities. Therefore, we have calculated the nonpolar solvation contribution to the free energy of benzene binding to the T4 lysozyme Leu99Ala mutant using thermodynamic integration (TI ...
Genheden, Samuel +3 more
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Ion solvation free energy (kcal/mol).
, 2013 Ion solvation free energy (kcal/mol).
Nathan A. Baker (361291) +5 more
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Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents [PDF]
, 2019 Prediction of aqueous solubilities or hydration free energies is an extensively studied area in machine learning applications on chemistry since water is the sole solvent in the living system.
Younjoon, Jung, Hyuntae, Lim
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The Weighted Mean Curvature Derivative of a Space-Filling Diagram
Computational and Mathematical Biophysics, 2020 Representing an atom by a solid sphere in 3-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the solvation free energy ...
Akopyan Arsenyi, Edelsbrunner Herbert
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Pressure dependence of solvation of non-polar solute in simple model of water
Condensed Matter Physics, 2021 We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations.
T. Urbic
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Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes
Fundamental Research, 2021 The building of safe and high energy-density lithium batteries is strongly dependent on the electrochemical performance of working electrolytes, in which ion–solvent interactions play a vital role. Herein, the ion–solvent chemistry is developed from mono-
Xiang Chen +3 more
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Free-Energy Analysis of Solvation with the Method of Energy Representation
Frontiers in Bioscience, 2009 A new theory of solutions, the method of energy representation, is introduced by adopting the solute-solvent interaction energy as the coordinate of distribution functions. The density-functional theory is formulated over the energy coordinate, and an approximate functional for the solvation free energy is given in terms of energy distribution ...
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