Molecular modeling studies of Yersinia pestis dihydrofolate reductase (Q41426709)

30 September 2017

title

Molecular modeling studies of Yersinia pestis dihydrofolate reductase (English)

1 reference

30 September 2017

0 references

Aline A Oliveira

1

1 reference

30 September 2017

Magdalena N Rennó

2

1 reference

30 September 2017

César A de Matos

3

1 reference

30 September 2017

Morena D Bertuzzi

4

1 reference

30 September 2017

Teodorico C Ramalho

5

1 reference

30 September 2017

Carlos A M Fraga

6

1 reference

30 September 2017

Tanos C C França

7

1 reference

30 September 2017

publication date

1 October 2011

1 reference

Journal of Biomolecular Structure and Dynamics

30 September 2017

published in

1 reference

30 September 2017

volume

29

1 reference

30 September 2017

issue

2

1 reference

30 September 2017

page(s)

351-367

1 reference

Yersinia pestis, the cause of plague, is a recently emerged clone of Yersinia pseudotuberculosis

30 September 2017

cites work

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Protein regions important for plasminogen activation and inactivation of alpha2-antiplasmin in the surface protease Pla of Yersinia pestis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Zoonotic focus of plague, Algeria

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Fleas and flea-borne diseases

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Bacterial plasminogen activators and receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Microevolution and history of the plague bacillus, Yersinia pestis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Multidrug resistance in Yersinia pestis mediated by a transferable plasmid

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Multiple antimicrobial resistance in plague: an emerging public health risk

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 7. Analysis of the effect of 3,5-dialkyl substituent size and shape on binding to four different dihydrofolate reductase enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Inhibition of Pneumocystis carinii, Toxoplasma gondii, and Mycobacterium avium dihydrofolate reductases by 2,4-diamino-5-[2-methoxy-5-(omega-carboxyalkyloxy)benzyl]pyrimidines: marked improvement in potency relative to trimethoprim and species selec

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A docking study using atomistic conformers generated via elastic network model for cyclosporin A/cyclophilin A complex.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Computational model of the HIV-1 subtype A V3 loop: study on the conformational mobility for structure-based anti-AIDS drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Structure and dynamics of double helical DNA in torsion angle hyperspace: a molecular mechanics approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Docking simulation and competitive experiments validate the interaction between the 2,5-xylidine inhibitor and Rigidoporus lignosus laccase

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Molecular modeling of Mycobacterium tuberculosis DNA gyrase and its molecular docking study with gatifloxacin inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Computational studies of human galectin-1: role of conserved tryptophan residue in stacking interaction with carbohydrate ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Homology modeling of GLUT4, an insulin regulated facilitated glucose transporter and docking studies with ATP and its inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Construction and assessment of reaction models of class I EPSP synthase: molecular docking and density functional theoretical calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Computational study of the sulfonylated amino acid hydroxamates binding to the zinc ion within the active site of carbonic anhydrase

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

An insight to the dynamics of conserved water molecular triad in IMPDH II (human): recognition of cofactor and substrate to catalytic Arg 322.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Conformational analysis of genotoxic benzo[a]pyrene- 7,8-dione-duplex DNA adducts using a molecular dynamics method

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

20ns molecular dynamics simulation of the antennapedia homeodomain-DNA complex: water interaction and DNA structure analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Molecular dynamics simulations of cyclohexyl modified peptide nucleic acids (PNA).

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Insight derived from molecular dynamics simulation into substrate-induced changes in protein motions of proteinase K.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Conformational dynamics of human AP endonuclease in base excision and nucleotide incision repair pathways

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Molecular dynamics studies on troponin (TnI-TnT-TnC) complexes: insight into the regulation of muscle contraction

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Studies on the structural stability of rabbit prion probed by molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Investigation of the effect of glycosylation on human prion protein by molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Computer-aided drug design of novel PLA2 inhibitor candidates for treatment of snakebite

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Molecular docking studies to map the binding site of squalene synthase inhibitors on dehydrosqualene synthase of Staphylococcus aureus.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Weighted equation and rules--a novel concept for evaluating protein-ligand interaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Virtual screening and drug design for PDE-5 receptor from traditional Chinese medicine database

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Ligand-based dual target drug design for H1N1: swine flu--a preliminary first study

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Structure-based and ligand-based drug design for HER 2 receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A novel strategy for designing the selective PPAR agonist by the "sum of activity" model

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Homology models of the Yersinia pseudotuberculosis and Yersinia pestis general porins and comparative analysis of their functional and antigenic regions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

The Protein Data Bank: a computer-based archival file for macromolecular structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

SWISS-MODEL: An automated protein homology-modeling server

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Ligand-induced conformational changes in the crystal structures of Pneumocystis carinii dihydrofolate reductase complexes with folate and NADP+

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Deviations from standard atomic volumes as a quality measure for protein crystal structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

PROCHECK: a program to check the stereochemical quality of protein structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

WHAT IF: a molecular modeling and drug design program

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A Method to Identify Protein Sequences That Fold into a Known Three-Dimensional Structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Assessment of protein models with three-dimensional profiles

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Recognition of errors in three-dimensional structures of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

MolDock: a new technique for high-accuracy molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

VMD: visual molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

MOLMOL: a program for display and analysis of macromolecular structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Conformation of Polypeptides and Proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Crystal structure of human dihydrofolate reductase complexed with folate

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Further studies on the interaction of nonpolyglutamatable aminopterin analogs with dihydrofolate reductase and the reduced folate carrier as determinants of in vitro antitumor activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A critical assessment of docking programs and scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Evaluation of docking performance: comparative data on docking algorithms

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

Design of new chemotherapeutics against the deadly anthrax disease. Docking and molecular dynamics studies of inhibitors containing pyrrolidine and riboamidrazone rings on nucleoside hydrolase from Bacillus anthracis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

A 2.13 Å Structure ofE. coliDihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2011.10507390

10.1080/07391102.2011.10507390

21 January 2018

Identifiers

DOI

1 reference

30 September 2017

1 reference