(Q42982643)

English

Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis

scientific article published on October 2012

In more languages

default for all languages

No label defined

No description defined

Statements

scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis (English)

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

object named as

Weiwei Xue

1

0 references

author name string

Meixia Wang

2

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Xiaojie Jin

3

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Huanxiang Liu

4

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Xiaojun Yao

5

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

publication date

1 October 2012

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Molecular BioSystems

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

8

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

10

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

2753-2765

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

Classification of hepatitis C virus into six major genotypes and a series of subtypes by phylogenetic analysis of the NS-5 region

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Consensus proposals for a unified system of nomenclature of hepatitis C virus genotypes

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Peginterferon alfa-2a plus ribavirin for chronic hepatitis C virus infection

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Peginterferon-alpha2a and ribavirin combination therapy in chronic hepatitis C: a randomized study of treatment duration and ribavirin dose

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Hepatitis C treatment: current and future perspectives

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Serine protease of hepatitis C virus expressed in insect cells as the NS3/4A complex.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

The nonstructural protein 3 protease/helicase requires an intact protease domain to unwind duplex RNA efficiently

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Stimulation of hepatitis C virus (HCV) nonstructural protein 3 (NS3) helicase activity by the NS3 protease domain and by HCV RNA-dependent RNA polymerase

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

The serine protease domain of hepatitis C viral NS3 activates RNA helicase activity by promoting the binding of RNA substrate

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Hepatitis C Viral NS3-4A Protease Activity Is Enhanced by the NS3 Helicase

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

The crystal structure of hepatitis C virus NS3 proteinase reveals a trypsin-like fold and a structural zinc binding site

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Molecular views of viral polyprotein processing revealed by the crystal structure of the hepatitis C virus bifunctional protease-helicase

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Tetrapeptides as potent protease inhibitors of Hepatitis C Virus full-length NS3 (protease-helicase/NTPase).

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Acyl sulfonamides as potent protease inhibitors of the hepatitis C virus full-Length NS3 (protease-helicase/NTPase): a comparative study of different C-terminals

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Peptide-based inhibitors of hepatitis C virus full-length NS3 (protease-helicase/NTPase): model compounds towards small molecule inhibitors.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Exploration of acyl sulfonamides as carboxylic acid replacements in protease inhibitors of the hepatitis C virus full-length NS3.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Molecular modeling based approach to potent P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

A macrocyclic HCV NS3/4A protease inhibitor interacts with protease and helicase residues in the complex with its full-length target

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Preclinical Characteristics of the Hepatitis C Virus NS3/4A Protease Inhibitor ITMN-191 (R7227)

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

The RCSB PDB information portal for structural genomics

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

SWISS-MODEL and the Swiss-PdbViewer: an environment for comparative protein modeling

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Visualizing and quantifying molecular goodness-of-fit: small-probe contact dots with explicit hydrogen atoms

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Cytoscape: a software environment for integrated models of biomolecular interaction networks

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Computing topological parameters of biological networks.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Comparison of simple potential functions for simulating liquid water

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Development and testing of a general amber force field

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

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/10.1039%2FC2MB25157D

21 January 2018

Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Affinity and specificity of protein U1A-RNA complex formation based on an additive component free energy model

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Characterization of domain-peptide interaction interface: a case study on the amphiphysin-1 SH3 domain

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

In silico identification of the potential drug resistance sites over 2009 influenza A (H1N1) virus neuraminidase

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

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/10.1039%2FC2MB25157D

21 January 2018

Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

The role of Phe82 and Phe351 in auxin-induced substrate perception by TIR1 ubiquitin ligase: a novel insight from molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Intra and inter-molecular communications through protein structure network.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Ketoamide resistance and hepatitis C virus fitness in val55 variants of the NS3 serine protease

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Effects on protease inhibition by modifying of helicase residues in hepatitis C virus nonstructural protein 3.

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Molecular Mechanisms of Viral and Host Cell Substrate Recognition by Hepatitis C Virus NS3/4A Protease

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Analyzing and visualizing residue networks of protein structures

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

1 reference

https://api.crossref.org/works/10.1039%2FC2MB25157D

21 January 2018

Identifiers

10.1039/C2MB25157D

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

12 November 2017

ResearchGate publication ID

0 references

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q42982643&oldid=2195369621"