WATsite: hydration site prediction program with PyMOL interface (Q42407198)

29 October 2017

WATsite: hydration site prediction program with PyMOL interface (English)

1 reference

29 October 2017

Bingjie Hu

1

1 reference

PMC publication ID

4480234

29 October 2017

Markus A Lill

series ordinal

2

1 reference

29 October 2017

22 April 2014

1 reference

Journal of Computational Chemistry

29 October 2017

1 reference

29 October 2017

35

1 reference

29 October 2017

16

1 reference

29 October 2017

1255-1260

1 reference

Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

29 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Water networks contribute to enthalpy/entropy compensation in protein-ligand binding

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Protein pharmacophore selection using hydration-site analysis

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Equilibrium conformational dynamics in an RNA tetraloop from massively parallel molecular dynamics

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

The role of water molecules in computational drug design

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Protein-ligand docking: current status and future challenges

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

The entropic cost of protein-protein association: a case study on acetylcholinesterase binding to fasciculin-2

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Exploring the helix-coil transition via all-atom equilibrium ensemble simulations

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Lead discovery using molecular docking

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Canonical dynamics: Equilibrium phase-space distributions

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Distributions of water around amino acid residues in proteins

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Modelling of solvent positions around polar groups in proteins.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Extracting hydration sites around proteins from explicit water simulations

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Prediction of protein hydration sites from sequence by modular neural networks.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4480234

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

16 August 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FJCC.23616

Structure- and property-based design of factor Xa inhibitors: Pyrrolidin-2-ones with acyclic alanyl amides as P4 motifs

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FJCC.23616

GROMACS 3.0: a package for molecular simulation and trajectory analysis

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FJCC.23616

21 January 2018

Identifiers

DOI

10.1002/JCC.23616

1 reference

29 October 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

4480234

29 October 2017

PubMed publication ID

24752524

1 reference

PMC publication ID

4480234