Evidence map›Paper›PMID 41927461›Full record

ArticleJournal of chemical information and modeling2026

Machine-Learned Extrapolation of Quantum Mechanical Energies in Implicit Solvent from Short to Long Oligopeptides.

Erik Andris, Ján Michael Kormaník, Tadeáš Kalvoda, Jan Řezáč, Lubomír Rulíšek

Abstract read
In one paragraph

Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0cells of the map it votes in
0citing papers in PubMed
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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

5 authors.

Erik AndrisInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2, Praha 6160 00, Czech Republic.ORCID 0000-0002-9336-0157
Ján Michael KormaníkInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2, Praha 6160 00, Czech Republic.ORCID 0009-0007-2261-4969
Tadeáš KalvodaInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2, Praha 6160 00, Czech Republic.ORCID 0000-0003-0784-7813
Jan ŘezáčInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2, Praha 6160 00, Czech Republic.ORCID 0000-0001-6849-7314
Lubomír RulíšekInstitute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2, Praha 6160 00, Czech Republic.ORCID 0000-0002-7769-7059

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Is it possible to obtain a sufficiently accurate quantum mechanical (QM) energy of an arbitrary oligopeptide structure in an

Indexed as

Machine LearningOligopeptidesQuantum MechanicsQuantum TheorySolventsMolecular Dynamics SimulationThermodynamicsOligopeptidesSolvents

Identifiers

PMID41927461
PMCPMC13250900

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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.