Host-guest complexes with protein-ligand-like affinities: computational analysis and design
about
Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical MethodsPredicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding SiteHow the biotin–streptavidin interaction was made even stronger: investigation via crystallography and a chimaeric tetramerExtending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceGrid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]urilProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationExhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.Cucurbit[7]uril⋅guest pair with an attomolar dissociation constant.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Thermodynamic integration to predict host-guest binding affinities.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculationsNCIPLOT: a program for plotting non-covalent interaction regions.Synthesis of a Disulfonated Derivative of Cucurbit[7]uril and Investigations of its Ability to Solubilize Insoluble Drugs.Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.Modeling Protein-Ligand Binding by Mining Minima.Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.Force and Stress along Simulated Dissociation Pathways of Cucurbituril-Guest SystemsRecent theoretical and computational advances for modeling protein-ligand binding affinitiesImplicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Variational Implicit Solvation with Poisson-Boltzmann Theory.LS-VISM: A software package for analysis of biomolecular solvation.Predicting Binding Free Energies: Frontiers and Benchmarks.Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.Limits of Free Energy Computation for Protein-Ligand Interactions.Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.Overcoming dissipation in the calculation of standard binding free energies by ligand extraction.Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation Pathway.Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.Cucurbituril hosts in real-life action.The price of flexibility - a case study on septanoses as pyranose mimetics.How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity?
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Host-guest complexes with protein-ligand-like affinities: computational analysis and design
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on March 2009
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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
Host-guest complexes with prot ...... putational analysis and design
@en
Host-guest complexes with prot ...... utational analysis and design.
@nl
type
label
Host-guest complexes with prot ...... putational analysis and design
@en
Host-guest complexes with prot ...... utational analysis and design.
@nl
prefLabel
Host-guest complexes with prot ...... putational analysis and design
@en
Host-guest complexes with prot ...... utational analysis and design.
@nl
P2093
P2860
P356
P1476
Host-guest complexes with prot ...... putational analysis and design
@en
P2093
Michael K Gilson
Sarvin Moghaddam
Yoshihisa Inoue
P2860
P304
P356
10.1021/JA808175M
P407
P577
2009-03-01T00:00:00Z