Computational analysis of binding of P1 variants to trypsin. (Q38272484)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:11468355%20AND%20SRC:MED&resulttype=core&format=json

9 November 2019

title

Computational analysis of binding of P1 variants to trypsin (English)

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9 November 2019

1

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9 November 2019

Arne O Smalås

series ordinal

3

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9 November 2019

author name string

J Aqvist

series ordinal

2

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9 November 2019

publication date

1 August 2001

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9 November 2019

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9 November 2019

volume

10

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9 November 2019

issue

8

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9 November 2019

page(s)

1584-1595

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Computational modelling of inhibitor binding to human thrombin

9 November 2019

cites work

1 reference

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Design, docking, and evaluation of multiple libraries against multiple targets

6 September 2017

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Generation and evaluation of putative neuroregenerative drugs. Part 2: screening virtual libraries of novel polyketides which possess the binding domain of rapamycin

6 September 2017

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Evolution of shape complementarity and catalytic efficiency from a primordial antibody template

6 September 2017

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The crystal structures of the complexes between bovine beta-trypsin and ten P1 variants of BPTI

6 September 2017

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Water molecules participate in proteinase-inhibitor interactions: crystal structures of Leu18, Ala18, and Gly18 variants of turkey ovomucoid inhibitor third domain complexed with Streptomyces griseus proteinase B.

6 September 2017

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On the size of the active site in proteases. I. Papain

6 September 2017

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

6 September 2017

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Natural protein proteinase inhibitors and their interaction with proteinases

6 September 2017

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Macromolecular chelation as an improved mechanism of protease inhibition: structure of the ecotin-trypsin complex.

6 September 2017

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Generation and evaluation of putative neuroregenerative drugs. Part 1: virtual point mutations to the polyketide rapamycin

27 September 2017

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Ranking ligand binding affinities with avidin: a molecular dynamics-based interaction energy study

23 June 2018

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Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases

23 June 2018

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Computational approaches to molecular recognition.

23 June 2018

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Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations.

23 June 2018

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Evaluation of protein-protein association energies by free energy perturbation calculations

23 June 2018

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Binding constants of neuraminidase inhibitors: An investigation of the linear interaction energy method.

31 August 2018

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Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems.

31 August 2018

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What determines the van der Waals coefficient beta in the LIE (linear interaction energy) method to estimate binding free energies using molecular dynamics simulations?

31 August 2018

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Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities.

31 August 2018

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Sugar recognition by a glucose/galactose receptor. Evaluation of binding energetics from molecular dynamics simulations.

31 August 2018

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Ionizable P1 residues in serine proteinase inhibitors undergo large pK shifts on complex formation.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2374100

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

31 August 2018

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Crossref

https://api.crossref.org/works/10.1110%2FPS.940101

Comparison of simple potential functions for simulating liquid water

21 January 2018

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https://api.crossref.org/works/10.1110%2FPS.940101

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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https://api.crossref.org/works/10.1110%2FPS.940101

Computational analysis of the binding of P1 variants of domain 3 of turkey ovomucoid inhibitor to Streptomyces griseus protease B

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2374100

Estimation of the binding affinities of FKBP12 inhibitors using a linear response method

1 October 2018

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12 December 2020

A new method for predicting binding affinity in computer-aided drug design

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12 December 2020

Binding free energy calculations for P450cam-substrate complexes

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12 December 2020

Binding of amino acid side-chains to S1 cavities of serine proteinases

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12 December 2020

Interscaffolding additivity. Association of P1 variants of eglin c and of turkey ovomucoid third domain with serine proteinases

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12 December 2020

Molecular dynamics simulations of the docking of substituted N5-deazapterins to dihydrofolate reductase

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12 December 2020

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

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12 December 2020

Ligand binding affinity prediction by linear interaction energy methods

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12 December 2020

Interscaffolding additivity: binding of P1 variants of bovine pancreatic trypsin inhibitor to four serine proteases

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12 December 2020

Identifiers

DOI

10.1110/PS.940101

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:11468355%20AND%20SRC:MED&resulttype=core&format=json

release_5flnzj2gkvcupksrjzc646cg4e

9 November 2019

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/5flnzj2gkvcupksrjzc646cg4e

24 November 2022

mapped directly with Wikidata item

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:11468355%20AND%20SRC:MED&resulttype=core&format=json

9 November 2019

PubMed publication ID

11468355

1 reference