(Q46639902)

23 December 2017

title

(Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding (English)

1 reference

23 December 2017

1 reference

2

J Andrew McCammon

1 reference

23 December 2017

Riccardo Baron

1

1 reference

23 December 2017

publication date

1 May 2008

1 reference

23 December 2017

published in

ChemPhysChem

1 reference

23 December 2017

volume

9

1 reference

23 December 2017

issue

7

1 reference

23 December 2017

page(s)

983-988

1 reference

23 December 2017

Target flexibility in molecular recognition

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

The many roles of computation in drug discovery

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

The role of aspartate-235 in the binding of cations to an artificial cavity at the radical site of cytochrome c peroxidase

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Introduction of novel substrate oxidation into cytochrome c peroxidase by cavity complementation: oxidation of 2-aminothiazole and covalent modification of the enzyme

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Probing molecular docking in a charged model binding site

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Protein flexibility and drug design: how to hit a moving target.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Discovery of a novel binding trench in HIV integrase.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Thermodynamic analysis of biomolecular interactions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

The 'dynamics' in the thermodynamics of binding

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

NMR relaxation studies of the role of conformational entropy in protein stability and ligand binding

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Probing the binding entropy of ligand-protein interactions by NMR.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Conformational entropy in molecular recognition by proteins

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Decomposition of the Free Energy of a System in Terms of Specific Interactions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

The statistical-thermodynamic basis for computation of binding affinities: a critical review

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Why is it so difficult to simulate entropies, free energies, and their differences?

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Estimating entropies from molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Absolute and relative entropies from computer simulation with applications to ligand binding

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Calculations of solute and solvent entropies from molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Ligand configurational entropy and protein binding

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Biomolecular modeling: Goals, problems, perspectives

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Simulations of apo and holo-fatty acid binding protein: structure and dynamics of protein, ligand and internal water.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Conformational and dynamical properties of disaccharides in water: a molecular dynamics study

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Configurational entropies of lipids in pure and mixed bilayers from atomic-level and coarse-grained molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

https://api.crossref.org/works/10.1002%2FCPHC.200700857

1 reference

7 January 2021

The GROMOS software for biomolecular simulation: GROMOS05.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

An improved nucleic acid parameter set for the GROMOS force field

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Gene duplications in the structural evolution of chymotrypsin

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700857

7 January 2021

Identifiers

DOI

10.1002/CPHC.200700857

1 reference

23 December 2017

PubMed ID

18418822

1 reference

23 December 2017