(Q51547490)

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Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.

scientific article published in July 2011

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scholarly article

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Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors. (English)

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

Sereina Riniker

1

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

3

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

4

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

5

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

Wilfred F van Gunsteren

6

object named as

Wilfred F van Gunsteren

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

author name string

Clara D Christ

2

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

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publication date

1 July 2011

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Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

135

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Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

2

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

024105

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

Calculation of protein-ligand binding affinities.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Multiple free energies from a single simulation: extending enveloping distribution sampling to nonoverlapping phase-space distributions.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS).

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Basic ingredients of free energy calculations: a review

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

The GROMOS software for biomolecular simulation: GROMOS05.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Mode of binding of methyl acceptor substrates to the adrenaline-synthesizing enzyme phenylethanolamine N-methyltransferase: implications for catalysis

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Comparison of the binding of 3-fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with their isosteric sulfonamides to the active site of phenylethanolamine N-methyltransferase.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Enzyme adaptation to inhibitor binding: a cryptic binding site in phenylethanolamine N-methyltransferase

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Synthesis and evaluation of 3-substituted analogs of 1,2,3,4-tetrahydroisoquinoline as inhibitors of phenylethanolamine N-methyltransferase

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

3,7-Disubstituted-1,2,3,4-tetrahydroisoquinolines display remarkable potency and selectivity as inhibitors of phenylethanolamine N-methyltransferase versus the alpha2-adrenoceptor.

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Synthesis of 4,5,6,7-tetrahydrothieno[3,2-c]pyridines and comparison with their isosteric 1,2,3,4-tetrahydroisoquinolines as inhibitors of phenylethanolamine N-methyltransferase

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Using Theory to Reconcile Experiment: The Structural and Thermodynamic Basis of Ligand Recognition by Phenylethanolamine N-Methyltransferase (PNMT).

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

The GROMOS Biomolecular Simulation Program Package

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Molecular dynamics with coupling to an external bath

1 reference

https://api.crossref.org/works/10.1063%2F1.3604534

21 January 2018

Identifiers

10.1063/1.3604534

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 April 2018

http://europepmc.org/abstract/MED/21766923

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