Results 1 to 10 of about 153,461 (200)
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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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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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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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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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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Molecules, 2023 Through the lens of organocatalysis and phase transfer catalysis, we will examine the key components to calculate or predict catalysis-performance metrics, such as turnover frequency and measurement of stereoselectivity, via computational chemistry.
Choon Wee Kee
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Science and Technology of Advanced Materials, 2020 CdTe nanoparticles capped with a cationic thiolate ligand were stably dispersed in ionic liquids, 1-alkyl-1-methyl-pyrrolidinium bis(trifluoromethanesulfonyl)amides with an alkyl group of n-propyl, butyl and octyl-chain, and in an ionic plastic crystal ...
Takuya Nakashima +4 more
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Solvated interaction energy: from small-molecule to antibody drug design
Frontiers in Molecular Biosciences, 2023 Scoring functions are ubiquitous in structure-based drug design as an aid to predicting binding modes and estimating binding affinities. Ideally, a scoring function should be broadly applicable, obviating the need to recalibrate and refit its parameters ...
Enrico O. Purisima +5 more
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Bunsen section thermodynamic model for hydrogen production by the sulfur-Iodine cycle [PDF]
, 2009 A model for the Bunsen section of the Sulfur – Iodine thermo-chemical cycle is proposed, where sulfur dioxide reacts with excess water and iodine to produce two demixing liquid aqueous phases (H2SO4 rich and HI rich) in equilibrium.
Baudouin, Olivier +7 more
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SAXS Reveals the Stabilization Effects of Modified Sugars on Model Proteins
Life, 2022 Many proteins are usually not stable under different stresses, such as temperature and pH variations, mechanical stresses, high concentrations, and high saline contents, and their transport is always difficult, because they need to be maintained in a ...
Astra Piccinini +8 more
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