Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory
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A unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sitesRegulation of bestrophin Cl channels by calcium: role of the C terminusTuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst.Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compoundHydrogen bond strengths in phosphorylated and sulfated amino acid residuesIntra-protein hydrogen bonding is dynamically stabilized by electronic polarization.The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling.Reversible folding simulation by hybrid Hamiltonian replica exchange.Evaluation of an inverse molecular design algorithm in a model binding siteThe gas phase reaction of singlet dioxygen with water: a water-catalyzed mechanism.Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosineTransmetallation versus β-hydride elimination: the role of 1,4-benzoquinone in chelation-controlled arylation reactions with arylboronic acids.Structure-based design of oxygen-linked macrocyclic kinase inhibitors: discovery of SB1518 and SB1578, potent inhibitors of Janus kinase 2 (JAK2) and Fms-like tyrosine kinase-3 (FLT3).Oxidative aliphatic C-H fluorination with fluoride ion catalyzed by a manganese porphyrin.Schiff base formation and recognition of amino sugars, aminoglycosides and biological polyamines by 2-formyl phenylboronic acid in aqueous solution.Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H(7)(+) in solution.A radically configurable six-state compound.Origin of the change in solvation enthalpy of the peptide group when neighboring peptide groups are added.Variable atomic radii for continuum-solvent electrostatics calculation.Molecular mechanisms underlying differential odor responses of a mouse olfactory receptorMechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylaseEnergetics of the interaction between water and the helical peptide group and its role in determining helix propensities.Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis.Computational electrochemistry: prediction of liquid-phase reduction potentials.Inhibition of Golgi mannosidase II with mannostatin A analogues: synthesis, biological evaluation, and structure-activity relationship studies.Fast Degradation for High Activity: Oxygen- and Nitrogen-Functionalised Carbon Nanotubes in Solid-Acid Fuel-Cell Electrodes.Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.DFT study of the molybdenum-catalyzed deoxydehydration of vicinal diols.Differential geometry based solvation model. III. Quantum formulation.Breaking Conjugation: Unusual Regioselectivity with 2-Substituted Allylic Substrates in the Tsuji-Trost Reaction.On the radical nature of iron-catalyzed cross-coupling reactions.The stereodivergent formation of 2,6-cis and 2,6-trans-tetrahydropyrans: experimental and computational investigation of the mechanism of a thioester oxy-Michael cyclization.Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant.Decarboxylative palladium(II)-catalyzed synthesis of aryl amidines from aryl carboxylic acids: development and mechanistic investigation.Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3).Condensation of beta-diester titanium enolates with carbonyl substrates: a combined DFT and experimental investigation.Fast and reversible insertion of carbon dioxide into zirconocene-alkoxide bonds. A mechanistic study.Rhodium bis(quinolinyl)benzene complexes for methane activation and functionalization.An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
P2860
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P2860
Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory
description
1994 nî lūn-bûn
@nan
1994年の論文
@ja
1994年学术文章
@wuu
1994年学术文章
@zh
1994年学术文章
@zh-cn
1994年学术文章
@zh-hans
1994年学术文章
@zh-my
1994年学术文章
@zh-sg
1994年學術文章
@yue
1994年學術文章
@zh-hant
name
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@en
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@nl
type
label
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@en
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@nl
prefLabel
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@en
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@nl
P2093
P356
P1476
Accurate First Principles Calc ...... nd Continuum Dielectric Theory
@en
P2093
Anthony Nicholls
Barry Honig
Bryan Marten
David J. Tannor
Murco Ringnalda
Richard A. Friesner
Robert Murphy
William A. Goddard
P304
11875-11882
P356
10.1021/JA00105A030
P407
P50
P577
1994-12-01T00:00:00Z