(Q34530495)

2 August 2017

title

Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors (English)

1 reference

2 August 2017

James Luccarelli

1

0 references

William L. Jorgensen

series ordinal

4

object named as

William L Jorgensen

1 reference

2 August 2017

3

Julian Tirado-Rives

1 reference

2 August 2017

Julien Michel

2

1 reference

2 August 2017

publication date

1 January 2010

1 reference

Journal of Chemical Theory and Computation

2 August 2017

published in

1 reference

2 August 2017

volume

6

1 reference

2 August 2017

issue

12

1 reference

2 August 2017

page(s)

3850-3856

1 reference

Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

2 August 2017

cites work

1 reference

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7 July 2018

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7 July 2018

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Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization

7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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7 July 2018

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Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity

7 July 2018

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7 July 2018

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27 October 2018

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27 October 2018

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Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods

27 October 2018

1 reference

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Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

27 October 2018

1 reference

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Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase

27 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21278915

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Rigorous Free Energy Calculations in Structure-Based Drug Design.

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21278915

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT100504H

1 reference

2 August 2017

1 reference

2 August 2017

1 reference