Predicting absolute ligand binding free energies to a simple model site (Q24683618)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17599350%20AND%20SRC:MED&resulttype=core&format=json

1 January 2020

title

Predicting absolute ligand binding free energies to a simple model site (English)

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1 January 2020

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1 January 2020

Ken A Dill

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1 January 2020

Brian K Shoichet

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1 January 2020

Alan P Graves

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1 January 2020

John D Chodera

series ordinal

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1 January 2020

Andrea C McReynolds

series ordinal

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1 January 2020

language of work or name

English

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publication date

8 June 2007

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1 January 2020

number of pages

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Journal of Molecular Biology

inferred from page(s)

published in

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1 January 2020

volume

371

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1 January 2020

issue

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1 January 2020

page(s)

1118-1134

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A model binding site for testing scoring functions in molecular docking

1 January 2020

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The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change

7 April 2017

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Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials

28 September 2017

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Potentials of mean force for acetylcholine unbinding from the alpha7 nicotinic acetylcholine receptor ligand-binding domain

28 September 2017

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Direct calculation of the binding free energies of FKBP ligands

28 September 2017

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28 September 2017

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Calculation of absolute protein-ligand binding free energy from computer simulations

28 September 2017

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Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

28 September 2017

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Enhancing the accuracy, the efficiency and the scope of free energy simulations

28 September 2017

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Exploring the helix-coil transition via all-atom equilibrium ensemble simulations

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Testing a flexible-receptor docking algorithm in a model binding site

28 September 2017

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Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models

28 September 2017

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28 September 2017

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28 September 2017

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28 November 2018

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28 November 2018

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28 November 2018

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12 December 2020

A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase

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12 December 2020

Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant.

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12 December 2020

Processing of X-ray diffraction data collected in oscillation mode

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12 December 2020

Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme

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Principles of docking: An overview of search algorithms and a guide to scoring functions

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12 December 2020

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

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7 January 2021

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7 January 2021

Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

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Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

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New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

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Identifiers

DOI

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17599350%20AND%20SRC:MED&resulttype=core&format=json

1 January 2020

1 reference

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17599350%20AND%20SRC:MED&resulttype=core&format=json

1 January 2020

PubMed publication ID

17599350

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17599350%20AND%20SRC:MED&resulttype=core&format=json