(Q37159181)

English

Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir

scientific article published on 25 March 2009

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir (English)

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

avian influenza

1 reference

based on heuristic

inferred from title

J. Andrew McCammon

3

object named as

J Andrew McCammon

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

author name string

Morgan Lawrenz

1

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Riccardo Baron

2

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

publication date

25 March 2009

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Journal of Chemical Theory and Computation

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

5

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

4

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

1106-1116

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Influenza viruses and the evolution of avian influenza virus H5N1.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

COMPUTING: Screen Savers of the World Unite!

1 reference

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6 September 2017

Calculation of protein-ligand binding affinities.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Susceptibility of highly pathogenic A(H5N1) avian influenza viruses to the neuraminidase inhibitors and adamantanes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Importance of neuraminidase active-site residues to the neuraminidase inhibitor resistance of influenza viruses

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Molecular dynamics: survey of methods for simulating the activity of proteins

1 reference

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6 September 2017

Avian flu: isolation of drug-resistant H5N1 virus.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

The GROMOS software for biomolecular simulation: GROMOS05.

1 reference

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6 September 2017

Direct calculation of the binding free energies of FKBP ligands

1 reference

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6 September 2017

A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions

1 reference

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6 September 2017

The many roles of computation in drug discovery

1 reference

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6 September 2017

Involvement of water in carbohydrate-protein binding.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Comparison of the activities of zanamivir, oseltamivir, and RWJ-270201 against clinical isolates of influenza virus and neuraminidase inhibitor-resistant variants

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

BCX-1812 (RWJ-270201): discovery of a novel, highly potent, orally active, and selective influenza neuraminidase inhibitor through structure-based drug design

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

The statistical-thermodynamic basis for computation of binding affinities: a critical review

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Relationship between the inhibition constant (K1) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Theoretical calculation of relative binding affinity in host-guest systems

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Free energy via molecular simulation: applications to chemical and biomolecular systems

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Gene duplications in the structural evolution of chymotrypsin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

6 September 2017

Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

27 June 2018

Determinants of ligand binding to cAMP-dependent protein kinase.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

27 June 2018

Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

3 September 2018

Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2669418

3 September 2018

A new GROMOS force field for hexopyranose-based carbohydrates

1 reference

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3 September 2018

Structure-based characterization and optimization of novel hydrophobic binding interactions in a series of pyrrolidine influenza neuraminidase inhibitors

1 reference

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3 September 2018

Comparison of the anti-influenza virus activity of cyclopentane derivatives with oseltamivir and zanamivir in vivo

1 reference

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3 September 2018

Principles of carbopeptoid folding: a molecular dynamics simulation study

1 reference

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3 September 2018

Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

1 reference

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Why is it so difficult to simulate entropies, free energies, and their differences?

1 reference

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Theory of biomolecular recognition

1 reference

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3 September 2018

Emerging antiviral drugs

1 reference

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Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models

1 reference

https://pubmed.ncbi.nlm.nih.gov/19461872

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19461872

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic Ligands

1 reference

https://pubmed.ncbi.nlm.nih.gov/19461872

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/CT800559D

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

ResearchGate publication ID

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