On the calculation of absolute macromolecular binding free energies
about
A machine learning-based method to improve docking scoring functions and its application to drug repurposingTheory of free energy and entropy in noncovalent bindingEfficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble EnumerationOn the relationship between NMR-derived amide order parameters and protein backbone entropy changesBuilding a foundation for structure-based cellulosome design for cellulosic ethanol: Insight into cohesin-dockerin complexation from computer simulationCalculation of absolute protein-ligand binding free energy from computer simulations.Information content of molecular structures.Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energyOn the theory of noncovalent binding.The entropic cost of protein-protein association: a case study on acetylcholinesterase binding to fasciculin-2A comprehensive examination of the contributions to the binding entropy of protein-ligand complexes.Structure-based systems biology for analyzing off-target bindingAbsolute binding free energy calculations using molecular dynamics simulations with restraining potentials.Free energy simulations of ligand binding to the aspartate transporter Glt(Ph).Ligand configurational entropy and protein binding.Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand bindingRecognition of ribonuclease A by 3'-5'-pyrophosphate-linked dinucleotide inhibitors: a molecular dynamics/continuum electrostatics analysis.Energy landscape and transition state of protein-protein associationProbing the effect of conformational constraint on phosphorylated ligand binding to an SH2 domain using polarizable force field simulations.Recent theoretical and computational advances for modeling protein-ligand binding affinitiesEntropy in molecular recognition by proteins.CIRSE: a solvation energy estimator compatible with flexible protein docking and design applications.Molecular dynamics: survey of methods for simulating the activity of proteins.Protein-solvent interactionsNMR and molecular dynamics studies of the interaction of melatonin with calmodulin.Revisiting the carboxylic acid dimers in aqueous solution: interplay of hydrogen bonding, hydrophobic interactions, and entropy.Ion binding sites and their representations by reduced models.Binding constants of membrane-anchored receptors and ligands depend strongly on the nanoscale roughness of membranes.Computations of standard binding free energies with molecular dynamics simulations.The dynamical response of hen egg white lysozyme to the binding of a carbohydrate ligand.Concentration-Dependent Binding of Small Ligands to Multiple Saturable Sites in Membrane Proteins.Cooperative effects on the formation of intercalation sitesBinding constants of membrane-anchored receptors and ligands: A general theory corroborated by Monte Carlo simulations.Novel mechanism of interaction of p85 subunit of phosphatidylinositol 3-kinase and ErbB3 receptor-derived phosphotyrosyl peptides.CXC and CC chemokines form mixed heterodimers: association free energies from molecular dynamics simulations and experimental correlationsCalculation of absolute protein-ligand binding affinity using path and endpoint approaches.Protein-protein interaction investigated by steered molecular dynamics: the TCR-pMHC complex.Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.Two-dimensional replica exchange approach for peptide-peptide interactions.II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands.
P2860
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P2860
On the calculation of absolute macromolecular binding free energies
description
2002 nî lūn-bûn
@nan
2002 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2002 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2002年の論文
@ja
2002年論文
@yue
2002年論文
@zh-hant
2002年論文
@zh-hk
2002年論文
@zh-mo
2002年論文
@zh-tw
2002年论文
@wuu
name
On the calculation of absolute macromolecular binding free energies
@ast
On the calculation of absolute macromolecular binding free energies
@en
On the calculation of absolute macromolecular binding free energies
@nl
type
label
On the calculation of absolute macromolecular binding free energies
@ast
On the calculation of absolute macromolecular binding free energies
@en
On the calculation of absolute macromolecular binding free energies
@nl
prefLabel
On the calculation of absolute macromolecular binding free energies
@ast
On the calculation of absolute macromolecular binding free energies
@en
On the calculation of absolute macromolecular binding free energies
@nl
P2860
P356
P1476
On the calculation of absolute macromolecular binding free energies
@en
P2093
Hengbin Luo
P2860
P304
10399-10404
P356
10.1073/PNAS.162365999
P407
P577
2002-07-29T00:00:00Z