(Q35871691)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

title

Molecular dynamics in drug design: new generations of compstatin analogs (English)

1 reference

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20 January 2020

0 references

1

1 reference

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20 January 2020

Ronald D Gorham

3

1 reference

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20 January 2020

Dimitrios Morikis

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Christodoulos Floudas

6

object named as

Christodoulos A Floudas

0 references

author name string

Aliana López de Victoria

2

1 reference

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20 January 2020

Meghan L Bellows-Peterson

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Panayiota Pierou

5

1 reference

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20 January 2020

Georgios Archontis

8

1 reference

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20 January 2020

publication date

9 February 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

Chemical Biology and Drug Design

20 January 2020

published in

1 reference

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20 January 2020

volume

79

1 reference

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20 January 2020

issue

5

1 reference

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20 January 2020

page(s)

703-718

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

All-atom empirical potential for molecular modeling and dynamics studies of proteins

20 January 2020

cites work

1 reference

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Design of a modified mouse protein with ligand binding properties of its human analog by molecular dynamics simulations: the case of C3 inhibition by compstatin

11 July 2018

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A new generation of potent complement inhibitors of the Compstatin family

11 July 2018

1 reference

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Discovery of entry inhibitors for HIV-1 via a new de novo protein design framework.

11 July 2018

1 reference

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Novel analogues of the therapeutic complement inhibitor compstatin with significantly improved affinity and potency

11 July 2018

1 reference

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Species specificity of the complement inhibitor compstatin investigated by all-atom molecular dynamics simulations

11 July 2018

1 reference

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New compstatin variants through two de novo protein design frameworks

11 July 2018

1 reference

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

11 July 2018

1 reference

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MM-GBSA binding free energy decomposition and T cell receptor engineering

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

The pivotal role of the complement system in aging and age-related macular degeneration: hypothesis re-visited

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Improved prediction of protein side-chain conformations with SCWRL4

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

CHARMM: the biomolecular simulation program

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Compstatin: a complement inhibitor on its way to clinical application

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Biclustering via optimal re-ordering of data matrices in systems biology: rigorous methods and comparative studies

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Development of a new pharmacophore model that discriminates active compstatin analogs

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Complement driven by conformational changes

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Distance dependent centroid to centroid force fields using high resolution decoys.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Toward full-sequence de novo protein design with flexible templates for human beta-defensin-2.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Structure of compstatin in complex with complement component C3c reveals a new mechanism of complement inhibition

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Conformational analysis of compstatin analogues with molecular dynamics simulations in explicit water

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Calculation of protein-ligand binding affinities.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Structural transitions of complement component C3 and its activation products

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Can MM-PBSA calculations predict the specificities of protein kinase inhibitors?

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

CAPRI rounds 3-5 reveal promising successes and future challenges for RosettaDock

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Synthetic small-molecule complement inhibitors.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Protein structure prediction using Rosetta

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Improvement of the anti-C3 activity of compstatin using rational and combinatorial approaches

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Studies of structure-activity relations of complement inhibitor compstatin.

11 July 2018

1 reference

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Protein-protein docking with simultaneous optimization of rigid-body displacement and side-chain conformations

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Protein-protein docking predictions for the CAPRI experiment

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Structural aspects and design of low-molecular-mass complement inhibitors

11 July 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

11 July 2018

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

De novo determination of protein backbone structure from residual dipolar couplings using Rosetta

21 January 2018

1 reference

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The structural basis of compstatin activity examined by structure-function-based design of peptide analogs and NMR.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

2.1 and 1.8 A average C(alpha) RMSD structure predictions on two small proteins, HP-36 and s15.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Complement. Second of two parts

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Binding kinetics, structure-activity relationship, and biotransformation of the complement inhibitor compstatin

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

C3 activation is inhibited by analogs of compstatin but not by serine protease inhibitors or peptidyl alpha-ketoheterocycles

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Complement inhibitors: a resurgent concept in anti-inflammatory therapeutics

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Solution structure of Compstatin, a potent complement inhibitor

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Inhibition of human complement by a C3-binding peptide isolated from a phage-displayed random peptide library.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3319835

Compstatin inhibits complement activation by binding to the beta-chain of complement factor 3.

11 July 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Compstatin, a peptide inhibitor of complement, exhibits species-specific binding to complement component C3.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Conformational interconversion in compstatin probed with molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Design and NMR characterization of active analogues of compstatin containing non-natural amino acids

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Development of a quasi-dynamic pharmacophore model for anti-complement peptide analogues

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

A novel high resolution Calpha--Calpha distance dependent force field based on a high quality decoy set.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

CH/pi interactions involving aromatic amino acids: refinement of the CHARMM tryptophan force field.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Wordom: a program for efficient analysis of molecular dynamics simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Generalized born model with a simple smoothing function.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Contributions to the binding free energy of ligands to avidin and streptavidin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

Integrated Computational and Experimental Approach for Lead Optimization and Design of Compstatin Variants with Improved Activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01324.X

10.1111/J.1747-0285.2012.01324.X

21 January 2018

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

PubMed publication ID

22233517

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22233517%20AND%20SRC:MED&resulttype=core&format=json