Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs.

Suvi Heinonen, Artturi Koivuniemi, Matthew Davies, Mikko Karttunen, Camilla Foged, Alex Bunker

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Article in Journal of chemical information and modeling, 2025. 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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5 · Who and what money

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6 authors.

Suvi HeinonenDrug Research Program, Division of Pharmaceutical Biosciences, Faculty of Pharmacy, University of Helsinki, Viikinkaari 5 E, P.O. Box 56, 00014 Helsinki, Finland.ORCID 0000-0002-2495-1017

Artturi KoivuniemiDrug Research Program, Division of Pharmaceutical Biosciences, Faculty of Pharmacy, University of Helsinki, Viikinkaari 5 E, P.O. Box 56, 00014 Helsinki, Finland.

Matthew DaviesDepartment of Physics and Astronomy, The University of Western Ontario, 1151 Richmond Street, London, Ontario N6A 3K7, Canada.ORCID 0000-0002-4196-8283

Mikko KarttunenDepartment of Physics and Astronomy, The University of Western Ontario, 1151 Richmond Street, London, Ontario N6A 3K7, Canada.ORCID 0000-0002-8626-3033

Camilla FogedDepartment of Pharmacy, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, 2100 København Ø, Denmark.ORCID 0000-0003-2812-5588

Alex BunkerDrug Research Program, Division of Pharmaceutical Biosciences, Faculty of Pharmacy, University of Helsinki, Viikinkaari 5 E, P.O. Box 56, 00014 Helsinki, Finland.ORCID 0000-0002-1236-9513

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Synthetic monomycoloyl glycerol (MMG) analogs possess robust immunostimulatory activity and are investigated as adjuvants for subunit vaccines in preclinical and clinical studies. These synthetic lipids consist of a glycerol moiety attached to a corynomycolic acid. Previous experimental studies have shown that the stereochemistry of the lipid acid moiety affects whether the MMG analogs self-assemble into interdigitated or noninterdigitated structures below the main phase transition temperature (

Indexed as

GlycerolMachine LearningMolecular Dynamics SimulationMolecular ConformationStereoisomerismThermodynamicsGlycerol

Identifiers

PMID40608310

DOI10.1021/acs.jcim.5c00615

PMCPMC12308798

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