Evidence map›Paper›PMID 27095487›Full record

ArticleThe journal of physical chemistry. B2016

Solute-Solvent Energetics Based on Proximal Distribution Functions.

Shu-Ching Ou, B Montgomery Pettitt

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in The journal of physical chemistry. B, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

4 citing papers in PubMed.

  1. Article
  2. Article
  3. Hexahydrated MgBiophysical journal · 2018
    Article
  4. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

2 authors.

Shu-Ching OuSealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch , 301 University Boulevard, Galveston, Texas 77555-0304, United States.
B Montgomery PettittSealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch , 301 University Boulevard, Galveston, Texas 77555-0304, United States.

Funding

Theory of Proteins and Peptides in SolutionR01GM037657 · NIGMS · UNIVERSITY OF TEXAS MED BR GALVESTON · PI PETTITT, BERNARD MONTGOMERY · 1988 to 2023
$5.5M
NIGMS NIH HHS R01 GM037657
6 · The paper itself

Abstract

We consider the hydration structure and thermodynamic energetics of solutes in aqueous solution. On the basis of the dominant local correlation between the solvent and the chemical nature of the solute atoms, proximal distribution functions (pDF) can be used to quantitatively estimate the hydration pattern of the macromolecules. We extended this technique to study the solute-solvent energetics including the van der Waals terms representing excluded volume and tested the method with butane and propanol. Our results indicate that the pDF-reconstruction algorithm can reproduce van der Waals solute-solvent interaction energies to useful kilocalorie per mole accuracy. We subsequently computed polyalanine-water interaction energies for a variety of conformers, which also showed agreement with the simulated values.

Indexed as

1-PropanolAlgorithmsButanesModels, ChemicalPeptidesSolutionsSolventsThermodynamicsWater1-PropanolbutaneButanesPeptidespolyalanineSolutionsSolventsWater

Identifiers

PMID27095487
PMCPMC5312610

What OpenQuestion holds

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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.