(Q34680443)

3 August 2017

title

Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase (English)

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3 August 2017

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Jagannath Mondal

1

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3 August 2017

Richard A Friesner

series ordinal

2

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3 August 2017

B J Berne

series ordinal

3

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3 August 2017

language of work or name

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13 November 2014

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Journal of Chemical Theory and Computation

3 August 2017

published in

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3 August 2017

volume

10

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3 August 2017

issue

12

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3 August 2017

page(s)

5696-5705

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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

3 August 2017

cites work

1 reference

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How hydrophobic drying forces impact the kinetics of molecular recognition

7 July 2018

1 reference

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Solvent fluctuations in hydrophobic cavity-ligand binding kinetics

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

Drying transition in the hydrophobic gate of the GLIC channel blocks ion conduction

7 July 2018

1 reference

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Pathway and mechanism of drug binding to G-protein-coupled receptors.

7 July 2018

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How does a drug molecule find its target binding site?

7 July 2018

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Ligand binding to protein-binding pockets with wet and dry regions

7 July 2018

1 reference

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Pore opening and closing of a pentameric ligand-gated ion channel

7 July 2018

1 reference

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Water in cavity-ligand recognition

7 July 2018

1 reference

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New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: analysis of the epidermal growth factor-like repeat A docking site using WaterMap

7 July 2018

1 reference

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Fluctuations of water near extended hydrophobic and hydrophilic surfaces

7 July 2018

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Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc

7 July 2018

1 reference

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Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".

7 July 2018

1 reference

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Computational evaluation of protein-small molecule binding.

7 July 2018

1 reference

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Targeting cancer with small molecule kinase inhibitors

7 July 2018

1 reference

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Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

7 July 2018

1 reference

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Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding

7 July 2018

1 reference

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Calculation of protein-ligand binding affinities.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

Drug-target residence time and its implications for lead optimization

7 July 2018

1 reference

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Exploring protein native states and large-scale conformational changes with a modified generalized born model

7 July 2018

1 reference

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Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?

7 July 2018

1 reference

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Protein kinases--the major drug targets of the twenty-first century?

7 July 2018

1 reference

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Canonical dynamics: Equilibrium phase-space distributions

7 July 2018

1 reference

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Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model.

7 July 2018

1 reference

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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

7 July 2018

1 reference

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Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

26 October 2018

1 reference

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The translocation kinetics of antibiotics through porin OmpC: insights from structure-based solvation mapping using WaterMap

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

A high-performance parallel-generalized Born implementation enabled by tabulated interaction rescaling

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

The discovery of receptor tyrosine kinases: targets for cancer therapy

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

Effect of flexibility on hydrophobic behavior of nanotube water channels

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4263462

9 December 2018

Identifiers

DOI

10.1021/CT500584N

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3 August 2017

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3 August 2017

1 reference