Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesStability of Iowa mutant and wild type Aβ-peptide aggregatesNovel chemical scaffolds of the tumor marker AKR1B10 inhibitors discovered by 3D QSAR pharmacophore modeling.HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface.Accurate calculation of the absolute free energy of binding for drug molecules.Computational Studies of a Mechanism for Binding and Drug Resistance in the Wild Type and Four Mutations of HIV-1 Protease with a GRL-0519 Inhibitor.Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.Current status and future challenges in T-cell receptor/peptide/MHC molecular dynamics simulations.Flexible receptor docking for drug discovery.The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte Recognition.An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular DynamicsEnergetic and flexibility properties captured by long molecular dynamics simulations of a membrane-embedded pMHCII-TCR complex.Exploring peptide/MHC detachment processes using hierarchical natural move Monte Carlo.A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes.Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.Recent Developments and Applications of the MMPBSA Method.Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations.Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies.Cation-π interactions in CREBBP bromodomain inhibition: an electrostatic model for small-molecule binding affinity and selectivity.Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer.Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work.Exploring PAZ/3'-overhang interaction to improve siRNA specificity. A combined experimental and modeling study.Prediction, Characterization, Molecular Docking, and Dynamic Studies on Fungal SDRs as Novel Targets for Searching Potential Fungicides Against Fusarium Wilt in Tomato
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P2860
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 27 January 2014
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
@en
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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prefLabel
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
@en
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.
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P2093
P2860
P356
P1476
Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors
@en
P2093
Benjamin A Hall
Owain A Kenway
Peter V Coveney
Shantenu Jha
P2860
P304
P356
10.1021/CT4007037
P577
2014-01-27T00:00:00Z