Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.
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Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug DesignAutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock VinaThe Halogen BondMolecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition.β sheets not required: combined experimental and computational studies of self-assembly and gelation of the ester-containing analogue of an Fmoc-dipeptide hydrogelator.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldDo Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?Human Toll-like receptor 8-selective agonistic activities in 1-alkyl-1H-benzimidazol-2-aminesThe hydration of serine: multipole moments versus point charges.Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery.Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningFurther along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical ModelApplication of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsOptimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.HBP Builder: A Tool to Generate Hyperbranched Polymers and Hyperbranched Multi-Arm Copolymers for Coarse-grained and Fully Atomistic Molecular Simulations.Clonidine inhibits anti-non-Gal IgM xenoantibody elicited in multiple pig-to-primate models.Cooperative effects and optimal halogen bonding motifs for self-assembling systems.Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions.Halogen bonding (X-bonding): a biological perspective.Novel HIV-1 non-nucleoside reverse transcriptase inhibitors: a patent review (2011-2014).Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.Plugging the explicit σ-holes in molecular docking.A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.Exquisite selectivity for human toll-like receptor 8 in substituted furo[2,3-c]quinolines.Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter.The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields.Is Br2 hydration hydrophobic?The hydration structure of carbon monoxide by ab initio methods.Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages.Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.Rosmarinic acid prevents fibrillization and diminishes vibrational modes associated to β sheet in tau protein linked to Alzheimer's disease.Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.
P2860
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P2860
Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@ast
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@en
type
label
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@ast
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@en
prefLabel
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@ast
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@en
P2860
P356
P1476
Treatment of Halogen Bonding i ...... ion to Potent Anti-HIV Agents.
@en
P2093
Patric Schyman
P2860
P304
P356
10.1021/CT300180W
P577
2012-04-03T00:00:00Z