Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
about
The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding siteCHARMM: the biomolecular simulation programThe Structures of Antibiotics Bound to the E Site Region of the 50 S Ribosomal Subunit of Haloarcula marismortui: 13-Deoxytedanolide and GirodazoleDiscovery of Novel Fibroblast Growth Factor Receptor 1 Kinase Inhibitors by Structure-Based Virtual ScreeningA remote arene-binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules.Structural Characterization and Computer-Aided Optimization of a Small-Molecule Inhibitor of the Arp2/3 Complex, a Key Regulator of the Actin CytoskeletonDevelopment of New Deoxycytidine Kinase Inhibitors and Noninvasive in Vivo Evaluation Using Positron Emission TomographyPicomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl GroupImidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP)Exploring early stages of the chemical unfolding of proteins at the proteome scaleParameter choice matters: validating probe parameters for use in mixed-solvent simulations.Identifying and designing chemicals with minimal acute aquatic toxicityPrediction of the water content in protein binding sitesFrom docking false-positive to active anti-HIV agent.Validating CHARMM parameters and exploring charge distribution rules in structure-based drug designA β-peptide agonist of the GLP-1 receptor, a class B GPCR.Molecular basis for nanoscopic membrane curvature generation from quantum mechanical models and synthetic transporter sequences.Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.Statistical thermodynamics of biomembranesMethods for Monte Carlo simulations of biomacromoleculesAdvances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.Evaluation of CM5 Charges for Condensed-Phase Modeling.Thorpe-Ingold acceleration of oxirane formation is mostly a solvent effect.Vancomycin analogs: Seeking improved binding of d-Ala-d-Ala and d-Ala-d-Lac peptides by side-chain and backbone modifications.Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz.Exploring solvent effects upon the Menshutkin reaction using a polarizable force field.Characterizing the intramolecular H-bond and secondary structure in methylated GlyGlyH+ with H2 predissociation spectroscopy.Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF)E/Z Energetics for Molecular Modeling and DesignWhy urea eliminates ammonia rather than hydrolyzes in aqueous solution.Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride IonComputational Studies of the Effect of Shock Waves on the Binding of Model ComplexesEffects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.Benzisothiazolones as modulators of macrophage migration inhibitory factor.Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.Electrostatic polarization is crucial in reproducing Cu(I) interaction energies and hydration.
P2860
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P2860
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
description
2005 nî lūn-bûn
@nan
2005 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@ast
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@en
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@nl
type
label
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@ast
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@en
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@nl
prefLabel
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@ast
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@en
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@nl
P356
P1476
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
@en
P2093
Julian Tirado-Rives
P304
P356
10.1002/JCC.20297
P577
2005-12-01T00:00:00Z