Evidence map›Paper›PMID 35524928›Full record

ArticleJournal of molecular modeling2022

Improving 1-propanol force field: a new methodology.

José Abundio Daniel Alva-Tamayo, Iván Guillén-Escamilla, Gloria Arlette Méndez-Maldonado, José Guillermo Méndez-Bermúdez

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing 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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

4 authors.

José Abundio Daniel Alva-TamayoCentro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara-Ameca Km. 45.5, Ameca, 46600, Jalisco, Mexico.
Iván Guillén-EscamillaCentro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara-Ameca Km. 45.5, Ameca, 46600, Jalisco, Mexico.
Gloria Arlette Méndez-MaldonadoCentro Universitario de Ciencias Exactas e Ingenierías, Universidad de Guadalajara, Blvd. Marcelino García Barragán No. 1412, Guadalajara, 44430, Jalisco, Mexico.
José Guillermo Méndez-BermúdezCentro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara-Ameca Km. 45.5, Ameca, 46600, Jalisco, Mexico. jose.bermudez@academicos.udg.mx.ORCID http://orcid.org/0000-0001-5276-8909

Funding

Consejo Nacional de Ciencia y Tecnología CB-2016-01 286238
6 · The paper itself

Abstract

A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density; this methodology is named three steps systematic parameterization procedure (3SSPP), as reported by Pérez de la Luz et al. (J Chem Theory Comput 14:5949-5958, 2018). The second methodology consists of moving these parameters and together with the bond distance to obtain the liquid-vapor phase diagram of the CO

Indexed as

1-propanolForce fieldMolecular dynamicsParameterizationSolubilityStructure factor

Identifiers

PMID35524928

What OpenQuestion holds

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Registered trials

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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.