Evidence map›Paper›PMID 39535679›Full record

ArticlePhotochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology2024

OLUFF: a novel set of ground and excited state force field parameters of the emitting oxyluciferin species.

Henar Mateo-delaFuente, Juan J Nogueira

Abstract read
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In one paragraph

Article in Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. 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.

Henar Mateo-delaFuenteChemistry Department, Universidad Autónoma de Madrid, Calle Francisco Tomás y Valiente, 7, 28049, Madrid, Spain.
Juan J NogueiraChemistry Department, Universidad Autónoma de Madrid, Calle Francisco Tomás y Valiente, 7, 28049, Madrid, Spain. juan.nogueira@uam.es.ORCID http://orcid.org/0000-0001-7419-5670

Funding

Comunidad de Madrid 2022-5A/BMD-24244Ministerio de Ciencia e Innovación CNS2022-135720Ministerio de Ciencia e Innovación PID2020-117806GAI00Universidad Autónoma de Madrid FPI-UAM
6 · The paper itself

Abstract

The modeling of the bioluminescent system of fireflies is key to understand the binding mode of the oxyluciferin/luciferase complex and its photophysical properties with the aim of developing high-efficiency devices and techniques. In this work, we present the OLUFF force field, which is able to describe the interactions to sample the conformational space of the four possible oxyluciferin emitters in both ground and excited state. This force field has been parameterized to reproduce quantum mechanical (QM) energies and geometrical parameters. Moreover, it has been validated by comparing probability distribution functions, minimized structures, infrared spectra and normal mode analysis obtained from OLUFF-based molecular dynamic (MD) simulations with their QM counterparts. Additionally, ground state simulations have also been performed using the general amber force field (GAFF) and compared with the OLUFF. It has been demonstrated that the OLUFF not only reproduces well the QM properties, but also improves the results from the GAFF.

Indexed as

BioluminescenceForce fieldMolecular dynamicsOxyluciferinParametrization

Identifiers

PMID39535679

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.