(Q33642484)

28 July 2017

title

Trypsin-ligand binding free energy calculation with AMOEBA. (English)

1 reference

28 July 2017

1 reference

Yue Shi

1

1 reference

28 July 2017

Dian Jiao

series ordinal

2

1 reference

28 July 2017

Michael J Schnieders

series ordinal

3

1 reference

28 July 2017

Pengyu Ren

series ordinal

4

1 reference

28 July 2017

language of work or name

English

0 references

publication date

1 January 2009

1 reference

Annual International Conference of the IEEE Engineering in Medicine and Biology Society

28 July 2017

published in

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28 July 2017

volume

2009

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28 July 2017

page(s)

2328-2331

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Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

28 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Calculation of protein-ligand binding affinities.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

The many roles of computation in drug discovery

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Force fields for protein simulations

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Size versus polarizability in protein-ligand interactions: binding of noble gases within engineered cavities in phage T4 lysozyme

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Computational approaches to molecular recognition.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Calculation of protein-ligand binding free energy by using a polarizable potential

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Episelection: novel Ki approximately nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2819397

Thermodynamic analysis of binding of p-substituted benzamidines to trypsin

30 October 2018

1 reference

12 December 2020

Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?

1 reference

12 December 2020

Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics

1 reference

12 December 2020

Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant.

1 reference

12 December 2020

Distributed Multipole Analysis: Stability for Large Basis Sets

1 reference

12 December 2020

10.1109/IEMBS.2009.5335108

Identifiers

DOI

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28 July 2017

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28 July 2017

1 reference