Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory - Wikidata - awgldk - TriplyDB

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

http://www.wikidata.org/entity/Q55968603

about

A unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sites Regulation of bestrophin Cl channels by calcium: role of the C terminus Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst.Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound Hydrogen bond strengths in phosphorylated and sulfated amino acid residues Intra-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 site The 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-tyrosine Transmetallation 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 receptor Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase Energetics 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-1 Oxygen 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

Q21559651-8DD39331-6D16-45CF-B0BE-A1E27C2FA380 Q24655410-3578B202-966E-4DC6-A391-D6AAED19A0CD Q27324842-9311063B-4F04-4E87-84F2-A766953C8905 Q28483815-CF706189-A9C3-46D3-89EB-754E85433962 Q28487674-A6DC6E28-70DF-4398-BBFA-2CEA9C9CF498 Q30375748-AB924326-671F-48FE-9455-DAD0D7480289 Q30406909-7F69F00C-24E5-4B15-8E4C-1BB6017ACF16 Q31154801-95841513-2826-4F17-8427-BD47A9C8B05E Q33373402-A1B0812D-EB71-4449-8737-E7AE071F6A08 Q34018086-E4FC568C-5846-45F7-801F-C8DD39757F61 Q34067030-D86C6C18-FF79-4409-AF01-0E0C296C2A43 Q34178015-E9DC0FD2-1CDC-4BEC-BBC6-AE24CFCB1033 Q34270442-8FA32AC1-DB5D-4C6C-ACEF-776B55A897FA Q34300091-46E974CF-5461-4501-A7DE-FF522A8A732C Q34355703-C19AEB31-5A58-4C0B-9C65-DD7FB0E388BE Q34466175-0639F267-3300-40E0-BD1A-4B38A7EAC00E Q34561830-120BC63E-67EC-41DF-874C-2DB239C0C05E Q37117595-2506EF1D-5C4B-4059-846F-0D86544F43D3 Q37165296-428A1F4A-CE0B-4E7E-B119-4F200FE517D5 Q37257134-94FEFFA5-ACB5-430F-B6C8-8B8596DF6389 Q37257364-985D1951-3450-461B-A516-312FE73245D5 Q37260438-2BD3DE5A-E60E-40CE-A3AA-723907C2F5B6 Q37563550-778D915A-78C2-4DA7-9137-031841323695 Q37851510-1BF41F1C-D90F-4D10-8FA2-B7AAC9E48E47 Q38222647-4A524C16-1670-4269-B2D8-4EE439A3790A Q38336676-801222AC-C80C-4367-98A3-44043535D6E9 Q38793597-33AC24AD-01FF-4C32-A207-6203540A8221 Q38846707-EEAC7C65-D0E3-44C1-B975-B1E741505393 Q39058487-40BEF5D3-37B7-4647-B527-D85D24D8DC40 Q40042684-0CA04037-8F81-4301-B63E-BFEAA406713D Q40293448-C7120E0C-E994-462B-970C-E89C3761CFFB Q41374605-12FFD20C-86AD-4522-8ED5-55BFA81F6BB6 Q41898437-68DD6C68-2903-4232-93D5-AFDE578256DA Q41962258-35DB7BFE-D68C-41C8-88EC-413E32906DF8 Q41979849-2F3A0EB8-2FAF-42B3-8C1E-BA130DCE96BE Q42716844-1C5BCAB3-6A13-4D2D-ADC9-79C99A93FA10 Q43272159-A4623483-E777-4064-94C4-3C77C839BF71 Q43539001-F6061FBE-E427-40CC-AA95-68383E93F06B Q43601872-B665DCD5-BBC5-421A-990D-E4A6EB7BD456 Q43865467-8B87488D-4162-4334-A2F6-B363DBAC6029

P2860

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

http://www.wikidata.org/entity/Q55968603

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

P1433

Q55968603-056E0BE5-91B9-41FD-9EC9-A12D9F7E85C5

P1476

Q55968603-A67B5D7F-E493-400A-B099-DB4982848971

P2093

Q55968603-08530505-7175-416E-BBED-F3812C6B9370

Q55968603-1515C256-59F4-4BB5-B140-1DDC0523CBFB

Q55968603-2D6D2A6F-D414-440D-8D02-56E78AC3B8B2

Q55968603-2F2D7E39-1B03-4BA0-B4FE-6E48041D35BB

Q55968603-9E303F1D-475C-46FE-8463-29CB697ED892

Q55968603-C9FE8799-FF5A-424D-894D-3E9F5A80E4D9

Q55968603-E0D2129A-CC69-40AF-8D31-02374C1A12FD

Q55968603-E3968FD5-A2BD-4AD7-BAA1-97A274AC0542

P304

Q55968603-0AE11342-E2A0-4628-B0BB-FE119EE56CC2

P31

Q55968603-62713FFF-1F45-408A-A1F4-37930B61F22A

P356

Q55968603-F3F07720-F091-4600-B142-85230A8D31A5

P407

Q55968603-93595B74-F8E8-4ADC-B8B7-C22A3AD4157E

P433

Q55968603-80F5A935-17F6-4610-A2DA-F4476640F2F1

P478

Q55968603-889C3925-6A90-4719-ACBD-FD225F39AAEF

P50

Q55968603-EA4F8370-C099-4B38-AA3F-22742F1BD5BB

P577

Q55968603-F8AE251E-1D6C-41C1-B9F1-896219D72D02

P5875

Q55968603-7A775C05-DD8C-4E78-B968-11170E4982B6

P356

P1433

Journal of the American Chemical Society

P1476

Accurate First Principles Calc ...... nd Continuum Dielectric Theory

@en

P2093

Anthony Nicholls

http://www.w3.org/2001/XMLSchema#string

Barry Honig

http://www.w3.org/2001/XMLSchema#string

Bryan Marten

http://www.w3.org/2001/XMLSchema#string

David J. Tannor

http://www.w3.org/2001/XMLSchema#string

Murco Ringnalda

http://www.w3.org/2001/XMLSchema#string

Richard A. Friesner

http://www.w3.org/2001/XMLSchema#string

Robert Murphy

http://www.w3.org/2001/XMLSchema#string

William A. Goddard

http://www.w3.org/2001/XMLSchema#string

P304

11875-11882

http://www.w3.org/2001/XMLSchema#string

P31

scholarly article

P356

10.1021/JA00105A030

http://www.w3.org/2001/XMLSchema#string

P407

P433

26

http://www.w3.org/2001/XMLSchema#string

P478

116

http://www.w3.org/2001/XMLSchema#string

P50

P577

1994-12-01T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

P5875

231438771

http://www.w3.org/2001/XMLSchema#string