First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.
about
Modeling of pharmacokinetics of cocaine in human reveals the feasibility for development of enzyme therapies for drugs of abuseA nontoxic pain killer designed by modeling of pathological receptor conformations.Theoretical and experimental studies of the isomeric protonation in solution for a prototype aliphatic ring containing two nitrogensFirst-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in SolutionStructural assignment of 6-oxy purine derivatives through computational modeling, synthesis, X-ray diffraction, and spectroscopic analysisEstimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals.Electrostatics in proteins and protein-ligand complexes.General Strategy to Introduce pH-Induced Allostery in DNA-Based Receptors to Achieve Controlled Release of Ligands.Carrier-mediated cocaine transport at the blood-brain barrier as a putative mechanism in addiction liability.Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths.Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.An efficient implementation for determining volume polarization in self-consistent reaction field theory.Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity.Dependence of pKa on solute cavity for diprotic and triprotic acids.Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.Thermodynamics of chemical reactions with COSMO-RS: the extreme case of charge separation or recombination.A reliable and efficient first principles-based method for predicting pKa values. 4. Organic bases.pKa prediction from an ab initio bond length: part 2--phenols.Opioid receptor signaling, analgesic and side effects induced by a computationally designed pH-dependent agonist.Accessing molecular memoryvia a disulfide switchTowards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach
P2860
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P2860
First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.
description
2007 nî lūn-bûn
@nan
2007 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
First-principles calculation o ...... anilines in aqueous solution.
@ast
First-principles calculation o ...... anilines in aqueous solution.
@en
type
label
First-principles calculation o ...... anilines in aqueous solution.
@ast
First-principles calculation o ...... anilines in aqueous solution.
@en
prefLabel
First-principles calculation o ...... anilines in aqueous solution.
@ast
First-principles calculation o ...... anilines in aqueous solution.
@en
P2093
P2860
P356
P1476
First-principles calculation o ...... anilines in aqueous solution.
@en
P2093
Chang-Guo Zhan
Haiting Lu
P2860
P304
10599-10605
P356
10.1021/JP072917R
P407
P577
2007-08-11T00:00:00Z