Towards predictive ligand design with free-energy based computational methods?
about
Molecular docking and structure-based drug design strategiesThe MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesSwissParam: A fast force field generation tool for small organic moleculesλ-Dynamics free energy simulation methodsFascaplysin as a specific inhibitor for CDK4: insights from molecular modellingDrug design for ever, from hype to hopeEffect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Validating CHARMM parameters and exploring charge distribution rules in structure-based drug designThe benefits of constructing leads from fragment hits.Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.Advances in all atom sampling methods for modeling protein-ligand binding affinitiesFormal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand ComplexesA molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.Multi-Site λ-dynamics for simulated Structure-Activity Relationship studiesAntibody Binding Selectivity: Alternative Sets of Antigen Residues Entail High-Affinity Recognition.Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationRational identification of enoxacin as a novel V-ATPase-directed osteoclast inhibitor.Predicting the biological activities through QSAR analysis and docking-based scoring.Recent theoretical and computational advances for modeling protein-ligand binding affinitiesPath-integral method for predicting relative binding affinities of protein-ligand complexes.Inhibition versus potentiation of ligand-gated ion channels can be altered by a single mutation that moves ligands between intra- and intersubunit sitesMethods for calculating the entropy and free energy and their application to problems involving protein flexibility and ligand binding.Computational evaluation of protein-small molecule binding.Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligandsTheoretical prediction of drug-receptor interactions.Thermodynamics of binding interactions in the rational drug design process.Soft-core potentials in thermodynamic integration: comparing one- and two-step transformations.Molecular dynamics simulations provide insights into the substrate specificity of FAOX family members.An optimized MM/PBSA virtual screening approach applied to an HIV-1 gp41 fusion peptide inhibitor.Absolute free energy and entropy of a mobile loop of the enzyme acetylcholinesterase.Overview of computational methods employed in early-stage drug discovery.Rationalizing tight ligand binding through cooperative interaction networks.Limits of Free Energy Computation for Protein-Ligand Interactions.Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.Entropy and Free Energy of a Mobile Loop Based on the Crystal Structures of the Free and Bound Proteins.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.Relative stability of the open and closed conformations of the active site loop of streptavidinComparison of MM/GBSA calculations based on explicit and implicit solvent simulations.Can MM/GBSA calculations be sped up by system truncation?
P2860
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P2860
Towards predictive ligand design with free-energy based computational methods?
description
2006 nî lūn-bûn
@nan
2006 թուականին հրատարակուած գիտական յօդուած
@hyw
2006 թվականին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Towards predictive ligand design with free-energy based computational methods?
@ast
Towards predictive ligand design with free-energy based computational methods?
@en
Towards predictive ligand design with free-energy based computational methods?
@nl
type
label
Towards predictive ligand design with free-energy based computational methods?
@ast
Towards predictive ligand design with free-energy based computational methods?
@en
Towards predictive ligand design with free-energy based computational methods?
@nl
prefLabel
Towards predictive ligand design with free-energy based computational methods?
@ast
Towards predictive ligand design with free-energy based computational methods?
@en
Towards predictive ligand design with free-energy based computational methods?
@nl
P1476
Towards predictive ligand design with free-energy based computational methods?
@en
P2093
P304
P356
10.2174/092986706779026165
P407
P577
2006-01-01T00:00:00Z