Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
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Enzyme catalysis by entropy without Circe effect0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsOn the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.The triple helical structure and stability of collagen model peptide with 4(S)-hydroxyprolyl-Pro-Gly unitsSingle-residue insertion switches the quaternary structure and exciton states of cryptophyte light-harvesting proteinsA contribution to the rational design of Ru(CO)3Cl2L complexes for in vivo delivery of COThe Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesHigh-quality and universal empirical atomic charges for chemoinformatics applicationsPhenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative StressA review of methods for the calculation of solution free energies and the modelling of systems in solutionThe outcome of the oxidations of unusual enediamide motifs is governed by the stabilities of the intermediate iminium ionsGlutathione--hydroxyl radical interaction: a theoretical study on radical recognition processQuantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl RadicalsSynthesis of New 4-Aminoquinolines and Evaluation of Their In Vitro Activity against Chloroquine-Sensitive and Chloroquine-Resistant Plasmodium falciparumAn Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based CofactorsUniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike moleculesNMR Spectroscopic Characterization of Charge Assisted Strong Hydrogen Bonds in Brønsted Acid CatalysisInfluence of Aluminium and EGCG on Fibrillation and Aggregation of Human Islet Amyloid PolypeptideA conceptual DFT study of the molecular properties of glycating carbonyl compoundsQuantum chemical studies of nucleic acids: can we construct a bridge to the RNA structural biology and bioinformatics communities?Light-controlled modulation of gene expression by chemical optoepigenetic probesThe chemical biology of hydropersulfides (RSSH): Chemical stability, reactivity and redox rolesBringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Long-range distance measurements in proteins at physiological temperatures using saturation recovery EPR spectroscopyConformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations.Progress in developing Poisson-Boltzmann equation solvers.Speciation of [Cp*(2)M(2)O(5)] in polar and donor solvents.Aqueous oxidation of sulfonamide antibiotics: aromatic nucleophilic substitution of an aniline radical cation.Bare histidine-serine models: implication and impact of hydrogen bonding on nucleophilicity.The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical dataA mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage.Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid EthanolIntramolecular C-H/O-H bond cleavage with water and alcohol using a phosphine-free ruthenium carbene NCN pincer complex.Simplified continuum solvent model with a smooth cavity based on volumetric data.Hairpin formation promoted by the heterochiral dinipecotic acid segment: A DFT study.Unexpected benzimidazole ring formation from a quinoneimide species in the presence of ammonium acetate as supporting electrolyte used in the coupling of electrochemistry with mass spectrometry.Chemical Exchange Saturation Transfer (CEST) Agents: Quantum Chemistry and MRI.Spectroscopic, Electrochemical and Computational Characterisation of Ru Species Involved in Catalytic Water Oxidation: Evidence for a [Ru(V) (O)(Py2 (Me) tacn)] Intermediate.Modeling (15)N NMR chemical shift changes in protein backbone with pressure.Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules.
P2860
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P2860
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
description
2009 nî lūn-bûn
@nan
2009 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Universal solvation model base ...... t and atomic surface tensions.
@ast
Universal solvation model base ...... t and atomic surface tensions.
@en
Universal solvation model base ...... t and atomic surface tensions.
@nl
type
label
Universal solvation model base ...... t and atomic surface tensions.
@ast
Universal solvation model base ...... t and atomic surface tensions.
@en
Universal solvation model base ...... t and atomic surface tensions.
@nl
prefLabel
Universal solvation model base ...... t and atomic surface tensions.
@ast
Universal solvation model base ...... t and atomic surface tensions.
@en
Universal solvation model base ...... t and atomic surface tensions.
@nl
P356
P1476
Universal solvation model base ...... t and atomic surface tensions.
@en
P2093
Aleksandr V Marenich
P304
P356
10.1021/JP810292N
P407
P577
2009-05-01T00:00:00Z