(Q27666848)

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Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21294851%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

Applying molecular dynamics simulations to identify rarely sampled ligand-bound conformational states of undecaprenyl pyrophosphate synthase, an antibacterial target (English)

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21294851%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

molecular dynamics simulation

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Jacob D Durrant

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21 January 2020

6

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21 January 2020

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Eric Oldfield

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21 January 2020

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William Sinko

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21 January 2020

César de Oliveira

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21 January 2020

Sarah Williams

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21 January 2020

Adam Van Wynsberghe

4

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21 January 2020

J Andrew McCammon

8

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21 January 2020

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29 March 2011

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21 January 2020

Chemical Biology and Drug Design

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21 January 2020

77

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21 January 2020

6

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21 January 2020

412-420

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21 January 2020

Structure-Based Inhibitors Exhibit Differential Activities againstHelicobacter pyloriandEscherichia coliUndecaprenyl Pyrophosphate Synthases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases

1 reference

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20 March 2017

Catalytic mechanism revealed by the crystal structure of undecaprenyl pyrophosphate synthase in complex with sulfate, magnesium, and triton

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Mechanism of product chain length determination and the role of a flexible loop in Escherichia coli undecaprenyl-pyrophosphate synthase catalysis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Crystal structure of cis-prenyl chain elongating enzyme, undecaprenyl diphosphate synthase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Optimal description of a protein structure in terms of multiple groups undergoing TLS motion

1 reference

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20 March 2017

Coot: model-building tools for molecular graphics

1 reference

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20 March 2017

Refinement of macromolecular structures by the maximum-likelihood method

1 reference

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20 March 2017

PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

1 reference

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20 March 2017

A graphical user interface to the CCP4 program suite

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

ModLoop: automated modeling of loops in protein structures

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

20 March 2017

Drugs for bad bugs: confronting the challenges of antibacterial discovery

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

7 April 2017

Antibiotics for emerging pathogens

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

7 April 2017

Very fast empirical prediction and rationalization of protein pKa values

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

7 April 2017

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

7 April 2017

Modeling of loops in protein structures

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

7 April 2017

POVME: an algorithm for measuring binding-pocket volumes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

29 September 2017

Emerging methods for ensemble-based virtual screening

1 reference

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29 September 2017

Waves of resistance: Staphylococcus aureus in the antibiotic era.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

29 September 2017

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

1 reference

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29 September 2017

Isoprenoid biosynthetic pathways as anti-infective drug targets

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3095679

29 September 2017

Crystal structures of undecaprenyl pyrophosphate synthase in complex with magnesium, isopentenyl pyrophosphate, and farnesyl thiopyrophosphate: roles of the metal ion and conserved residues in catalysis

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

The effect of triton concentration on the activity of undecaprenyl pyrophosphate synthase inhibitors

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Design and structure-activity relationships of potent and selective inhibitors of undecaprenyl pyrophosphate synthase (UPPS): tetramic, tetronic acids and dihydropyridin-2-ones

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Identification of the active conformation and the importance of length of the flexible loop 72-83 in regulating the conformational change of undecaprenyl pyrophosphate synthase

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Product distribution and pre-steady-state kinetic analysis of Escherichia coli undecaprenyl pyrophosphate synthase reaction.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Processing of X-ray diffraction data collected in oscillation mode

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Molecular dynamics with coupling to an external bath

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01101.X

21 January 2018

Two-state allosteric behavior in a single-domain signaling protein

1 reference

https://pubmed.ncbi.nlm.nih.gov/21294851

12 December 2020

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10.1111/J.1747-0285.2011.01101.X

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Europe PubMed Central

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21 January 2020

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21 January 2020

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Europe PubMed Central

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21 January 2020

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