Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases. - Wikidata - wikimedia - TriplyDB

Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases.

Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases.

http://www.wikidata.org/entity/Q33877415

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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the “Hydrophobic Wall” of Carbonic Anhydrase Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase Molecular recognition at the active site of factor Xa: cation-π interactions, stacking on planar peptide surfaces, and replacement of structural water The binding of benzoarylsulfonamide ligands to human carbonic anhydrase is insensitive to formal fluorination of the ligand Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril Incorporating replacement free energy of binding-site waters in molecular docking.Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand Binding Docking Screens for Novel Ligands Conferring New Biology.PharmDock: a pharmacophore-based docking program.Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.Drug Resistance Mutations Alter Dynamics of Inhibitor-Bound HIV-1 Protease.Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization.Design, synthesis and evaluation of marinopyrrole derivatives as selective inhibitors of Mcl-1 binding to pro-apoptotic Bim and dual Mcl-1/Bcl-xL inhibitors.Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes Efficient incorporation of protein flexibility and dynamics into molecular docking simulations Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.Probing water micro-solvation in proteins by water catalysed proton-transfer tautomerism.Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.Testing inhomogeneous solvation theory in structure-based ligand discovery.Structure-based predictions of activity cliffs.Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.Relationship between Solvation Thermodynamics from IST and DFT Perspectives.High end GPCR design: crafted ligand design and druggability analysis using protein structure, lipophilic hotspots and explicit water networks.An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings.Thermodynamic Profiling of Carbonic Anhydrase Inhibitors Is it the shape of the cavity, or the shape of the water in the cavity?Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

P2860

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P2860

Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases.

http://www.wikidata.org/entity/Q33877415

description

2011 nî lūn-bûn

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2011 թուականի Ապրիլին հրատարակուած գիտական յօդուած

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2011 թվականի ապրիլին հրատարակված գիտական հոդված

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2011年の論文

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2011年学术文章

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2011年学术文章

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2011年学术文章

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2011年学术文章

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2011年学术文章

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2011年學術文章

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name

Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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Contribution of explicit solve ...... ation factor serine proteases.

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John Shelley

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Noeris K Salam

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

Ramy Farid

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Richard A Friesner

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Robert Abel

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Woody Sherman

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P2860

The Protein Data Bank

Ximelagatran: direct thrombin inhibitor

Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa

Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets

Molecular structures of human factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket

Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides

The refined 1.9-Å X-ray crystal structure of d-Phe-Pro-Arg chloromethylketone-inhibited human α-thrombin: Structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships

Structure of a serine protease poised to resynthesize a peptide bond

Design, structure-activity relationships, X-ray crystal structure, and energetic contributions of a critical P1 pharmacophore: 3-chloroindole-7-yl-based factor Xa inhibitors

Design and synthesis of potent and highly selective thrombin inhibitors

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1049-1066

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scholarly article

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10.1002/CMDC.201000533

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6

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6

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51063853

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21506273

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