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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsProtein–Ligand Interactions: Thermodynamic Effects Associated with Increasing Nonpolar Surface AreaSelective binding of antimicrobial porphyrins to the heme-receptor IsdH-NEAT3 ofStaphylococcus aureusSimilar but different: thermodynamic and structural characterization of a pair of enantiomers binding to acetylcholinesteraseProtein–ligand interactions: Probing the energetics of a putative cation–π interactionThermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental dataMechanistic and functional differentiation of tapentadol and tramadolEntropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand bindingIntrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIIICharacterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesignSustainable synthesis and automated deposition: an accessible discovery screening library of fragment-like purines.Computational Calorimetry: High-Precision Calculation of Host-Guest Binding ThermodynamicsThe use of thermodynamic and kinetic data in drug discovery: decisive insight or increasing the puzzlement?Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method.Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design.Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets.Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies.Recent advances toward a general purpose linear-scaling quantum force fieldProbing the effect of conformational constraint on phosphorylated ligand binding to an SH2 domain using polarizable force field simulations.Biophysical limits of protein-ligand binding.Isothermal titration calorimetry of membrane proteins - progress and challenges.Protein-Ligand Interactions: Thermodynamic Effects Associated with Increasing the Length of an Alkyl Chain.Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.Back to the future: lessons learned in modern target-based and whole-cell lead optimization of antimalarials.Thermodynamic studies for drug design and screening.Macrocycles in new drug discovery.The role of molecular simulations in the development of inhibitors of amyloid β-peptide aggregation for the treatment of Alzheimer's diseaseThe impact of binding thermodynamics on medicinal chemistry optimizations.Kinetics of Reactive Modules Adds Discriminative Dimensions for Selective Cell Imaging.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Investigating Substitutions in Antibody-Antigen Complexes Using Molecular Dynamics: A Case Study with Broad-spectrum, Influenza A Antibodies.Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide.Binding Pose Flip Explained via Enthalpic and Entropic Contributions.Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationshipsEvaluation of the three-phase equilibrium method for measuring temperature dependence of internally consistent partition coefficients (K(OW), K(OA), and K(AW)) for volatile methylsiloxanes and trimethylsilanol.Study of binding thermodynamics in the optimization of BH3 mimetics.Molecular rigidity and enthalpy-entropy compensation in DNA melting.Solvent effects on ligand binding to a serine protease.Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective.Evaluating the enthalpic contribution to ligand binding using QM calculations: effect of methodology on geometries and interaction energies.
P2860
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P2860
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Thermodynamics of ligand binding and efficiency.
@en
Thermodynamics of ligand binding and efficiency.
@nl
type
label
Thermodynamics of ligand binding and efficiency.
@en
Thermodynamics of ligand binding and efficiency.
@nl
prefLabel
Thermodynamics of ligand binding and efficiency.
@en
Thermodynamics of ligand binding and efficiency.
@nl
P2860
P356
P1476
Thermodynamics of ligand binding and efficiency.
@en
P2093
Charles H Reynolds
M Katharine Holloway
P2860
P304
P356
10.1021/ML200010K
P577
2011-03-23T00:00:00Z