(Q35812336)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

title

Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin (English)

1 reference

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28 December 2019

2

1 reference

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28 December 2019

4

John Z H Zhang

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

author name string

Emilia L Wu

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

KeLi Han

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

language of work or name

English

0 references

publication date

23 March 2007

1 reference

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28 December 2019

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

volume

92

1 reference

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28 December 2019

issue

12

1 reference

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28 December 2019

page(s)

4244-4253

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

Design and synthesis of potent and selective macrocyclic thrombin inhibitors

28 December 2019

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

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

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

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

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

The refined 1.9 A crystal structure of human alpha-thrombin: interaction with D-Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

The coagulation cascade: initiation, maintenance, and regulation

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Thrombin structure and function: why thrombin is the primary target for antithrombotics

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Molecular cloning of a functional thrombin receptor reveals a novel proteolytic mechanism of receptor activation

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

A new quantum method for electrostatic solvation energy of protein.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Quantum study of mutational effect in binding of efavirenz to HIV-1 RT.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

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

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Synthesis and SAR of thrombin inhibitors incorporating a novel 4-amino-morpholinone sscaffold: analysis of X-ray crystal structure of enzyme inhibitor complex

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Synthesis of novel thrombin inhibitors. Use of ring-closing metathesis reactions for synthesis of P2 cyclopentene- and cyclohexenedicarboxylic acid derivatives

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Statistical molecular design, parallel synthesis, and biological evaluation of a library of thrombin inhibitors

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Estimation of binding affinities for selective thrombin inhibitors via Monte Carlo simulations.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1877793

Continuum solvent studies of the stability of RNA hairpin loops and helices

24 September 2018

1 reference

12 December 2020

Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules

1 reference

12 December 2020

Correlation of binding affinities with non-bonded interaction energies of thrombin-inhibitor complexes

1 reference

12 December 2020

Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase

1 reference

12 December 2020

New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy

1 reference

12 December 2020

Thrombin-induced chemotaxis and aggregation of neutrophils

1 reference

12 December 2020

Functionality map analysis of the active site cleft of human thrombin

1 reference

12 December 2020

Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site

1 reference

12 December 2020

Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method

1 reference

12 December 2020

Thrombotic complications of antithrombotic therapy: a paradox with implications for clinical practice

1 reference

12 December 2020

Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin,

1 reference

12 December 2020

10.1529/BIOPHYSJ.106.099150

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17384076%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

PubMed publication ID

17384076

1 reference