Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design.
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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53Pseudilins: halogenated, allosteric inhibitors of the non-mevalonate pathway enzyme IspDThe Halogen BondComputational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries.Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?Structure-activity relationships for a series of compounds that inhibit aggregation of the Alzheimer's peptide, Aβ42(2E)-1-(5-Bromo-thio-phen-2-yl)-3-(2,3,4-trimeth-oxy-phen-yl)prop-2-en-1-one.Chemically modified peptides targeting the PDZ domain of GIPC as a therapeutic approach for cancer.3D-QSAR studies of triazolopyrimidine derivatives of Plasmodium falciparum dihydroorotate dehydrogenase inhibitors using a combination of molecular dynamics, docking, and genetic algorithm-based methods.Dissection of N,N-diethyl-N'-phenylpiperazines as α7 nicotinic receptor silent agonistsEffect of β,γ-CHF- and β,γ-CHCl-dGTP halogen atom stereochemistry on the transition state of DNA polymerase β.Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassayThe Important Role of Halogen Bond in Substrate Selectivity of Enzymatic Catalysis.Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective.Halogen bonding in halocarbon-protein complexes: a structural survey.Halogen bonding for rational drug design and new drug discovery.Molecular recognition in chemical and biological systems.Liquid chromatography enantioseparations of halogenated compounds on polysaccharide-based chiral stationary phases: role of halogen substituents in molecular recognition.Aromatic interactions at the ligand-protein interface: Implications for the development of docking scoring functions.Uses of 3-(2-Bromoacetyl)-2H-chromen-2-one in the Synthesis of Heterocyclic Compounds Incorporating Coumarin: Synthesis, Characterization and Cytotoxicity.The halogen bond in the design of functional supramolecular materials: recent advances.Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements.σ-Hole···π and lone pair···π interactions in benzylic halides.A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects.Halogen bonding in ligand-receptor systems in the framework of classical force fields.Organocatalysis by neutral multidentate halogen-bond donors.Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices.Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?Halogen-π Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.Strength, character, and directionality of halogen bonds involving cationic halogen bond donors.A systematic analysis of atomic protein-ligand interactions in the PDB.Exploring the (Very Flat) Potential Energy Landscape of R-Br⋅⋅⋅π Interactions with Accurate CCSD(T) and SAPT Techniques.Using halogen bonds to address the protein backbone: a systematic evaluation.Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.A π-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.C-X···π halogen and C-H···π hydrogen bonding: interactions of CF3X (X = Cl, Br, I or H) with ethene and propene.Highly enantioselective synthesis of 1,2,3-substituted cyclopropanes by using α-Iodo- and α-chloromethylzinc carbenoids.Quantifying electro/nucleophilicity by partitioning the dual descriptor.
P2860
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P2860
Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
Nonbonding interactions of org ...... overy and biomolecular design.
@en
Nonbonding interactions of org ...... overy and biomolecular design.
@nl
type
label
Nonbonding interactions of org ...... overy and biomolecular design.
@en
Nonbonding interactions of org ...... overy and biomolecular design.
@nl
prefLabel
Nonbonding interactions of org ...... overy and biomolecular design.
@en
Nonbonding interactions of org ...... overy and biomolecular design.
@nl
P2093
P356
P1476
Nonbonding interactions of org ...... overy and biomolecular design.
@en
P2093
Weiliang Zhu
Yunxiang Lu
P2860
P304
P356
10.1039/B926326H
P407
P577
2010-03-25T00:00:00Z