Empirical entropic contributions in computational docking: evaluation in APS reductase complexes. (Q34640060)

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4 January 2020

title

Empirical entropic contributions in computational docking: evaluation in APS reductase complexes (English)

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4 January 2020

1

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Kate Carroll

series ordinal

3

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5

David S Goodsell

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4 January 2020

author name string

Richard K Belew

series ordinal

2

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4 January 2020

Arthur J Olson

series ordinal

4

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publication date

1 August 2008

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Journal of Computational Chemistry

4 January 2020

published in

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volume

29

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issue

11

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page(s)

1753-1761

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A semiempirical free energy force field with charge-based desolvation

4 January 2020

cites work

1 reference

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Ligand configurational entropy and protein binding

7 July 2018

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Substrate recognition, protein dynamics, and iron-sulfur cluster in Pseudomonas aeruginosa adenosine 5'-phosphosulfate reductase.

7 July 2018

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A conserved mechanism for sulfonucleotide reduction

7 July 2018

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Evaluating conformational free energies: the colony energy and its application to the problem of loop prediction

7 July 2018

1 reference

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A Nonlinear Mapping for Data Structure Analysis

7 July 2018

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A comparative study on the application of hierarchical-agglomerative clustering approaches to organize outputs of reiterated docking runs.

21 January 2018

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New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy.

21 January 2018

1 reference

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

21 January 2018

1 reference

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

21 January 2018

1 reference

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

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18351616

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Novel statistical-thermodynamic methods to predict protein-ligand binding positions using probability distribution functions

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18351616

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.20936

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4 January 2020

DBLP publication ID

journals/jcc/ChangBCOG08

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DBLP Dataset 2021-01-02

28 January 2021

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4 January 2020

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