Evidence map›Paper›PMID 38928181›Full record

ArticleInternational journal of molecular sciences2024

Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation.

Attila Mándi, Aliz Rimóczi, Andrea Vasas, Judit Hohmann, Mahadeva M M Swamy, Kenji Monde, Roland A Barta, Máté Kicsák, István Komáromi, Krisztina Fehér and 1 more

Abstract read
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In one paragraph

Article in International journal of molecular sciences, 2024. 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

11 authors.

Attila MándiDepartment of Organic Chemistry, University of Debrecen, P.O. Box 400, 4002 Debrecen, Hungary.ORCID 0000-0002-7867-7084
Aliz RimócziDepartment of Organic Chemistry, University of Debrecen, P.O. Box 400, 4002 Debrecen, Hungary.
Andrea VasasInstitute of Pharmacognosy, University of Szeged, 6720 Szeged, Hungary.ORCID 0000-0002-1818-7702
Judit HohmannInstitute of Pharmacognosy, University of Szeged, 6720 Szeged, Hungary.ORCID 0000-0002-2887-6392
Mahadeva M M SwamyFaculty of Advanced Life Science, Hokkaido University, Kita 21, Nishi 11, Sapporo 001-0021, Japan.
Kenji MondeFaculty of Advanced Life Science, Hokkaido University, Kita 21, Nishi 11, Sapporo 001-0021, Japan.ORCID 0000-0002-1424-1054
Roland A BartaDepartment of Organic Chemistry, University of Debrecen, P.O. Box 400, 4002 Debrecen, Hungary.
Máté KicsákDepartment of Organic Chemistry, University of Debrecen, P.O. Box 400, 4002 Debrecen, Hungary.
István KomáromiVascular Biology, Thrombosis and Hemostasis Research Group, Hungarian Academy of Sciences, University of Debrecen, Nagyerdei krt. 98, 4032 Debrecen, Hungary.
Krisztina FehérHUN-REN-UD Molecular Recognition and Interaction Research Group, Egyetem tér 1, 4032 Debrecen, Hungary.
Tibor KurtánDepartment of Organic Chemistry, University of Debrecen, P.O. Box 400, 4002 Debrecen, Hungary.ORCID 0000-0002-8831-8499

Funding

Gedeon Richter Plc. N/AHungarian Academy of Sciences N/ANational Research, Development and Innovation Office FK-134653National Research, Development and Innovation Office K-138672National Research, Development and Innovation Office NN 128368New National Excellence Program of the University of Debrecen N/A
6 · The paper itself

Abstract

A simplified molecular-dynamics-based electronic circular dichroism (ECD) approach was tested on three condensed derivatives with limited conformational flexibility and an isochroman-2

Indexed as

Circular DichroismMolecular Dynamics SimulationMolecular ConformationPhenanthrenesSolventsPhenanthrenesSolventsaggregationelectronic circular dichroismenhancement of agreementmolecular mechanics

Identifiers

PMID38928181
PMCPMC11204327

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.