{"data":{"id":"10.6084/m9.figshare.c.5752703.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.5752703.v1","prefix":"10.6084","suffix":"m9.figshare.c.5752703.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Ruggerone, Paolo","givenName":"Paolo","familyName":"Ruggerone","affiliation":[],"nameIdentifiers":[]},{"name":"Gervasoni, Silvia","givenName":"Silvia","familyName":"Gervasoni","affiliation":[],"nameIdentifiers":[]},{"name":"Malloci, Giuliano","givenName":"Giuliano","familyName":"Malloci","affiliation":[],"nameIdentifiers":[]},{"name":"Bosin, Andrea","givenName":"Andrea","familyName":"Bosin","affiliation":[],"nameIdentifiers":[]},{"name":"Vargiu, Attilio Vittorio","givenName":"Attilio Vittorio","familyName":"Vargiu","affiliation":[],"nameIdentifiers":[]},{"name":"Zgurskaya, Helen I.","givenName":"Helen I.","familyName":"Zgurskaya","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials"}],"publisher":"figshare","container":{},"publicationYear":2022,"subjects":[{"subject":"Biomolecular Modelling and Design"},{"subject":"Cheminformatics"},{"subject":"Molecular Physics"},{"subject":"Molecular Medicine"},{"subject":"FOS: Basic medicine","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Quantum Chemistry"}],"contributors":[],"dates":[{"date":"2022-03-24","dateType":"Created"},{"date":"2024-05-13","dateType":"Updated"},{"date":"2022","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.c.5752703","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"AB-DB is and open database of all-atom force-field parameters, molecular dynamics trajectories, quantum-mechanical properties, and curated physico-chemical descriptors of antimicrobial compounds. The collection stores more than 300 molecules belonging to 25 families that include the most relevant antibiotic classes in clinical use. Traditional descriptors are provided, together with properties obtained with Density Functional Theory calculations and less conventional descriptors extracted from molecular dynamics simulations in explicit solvent. Force field parameters are provided for each 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