/AB-DB Lipo-glyco-peptides - Ramoplanin A2 +2    Lipo-glyco-peptides - Ramoplanin A2 +2 opt

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optimization.xyz	12.92 MB	xTB geometry	Download
opt.inp	118 B	xTB input	Download
output.cml	178.75 kB	Chemical Markup Language	Download

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Title:	/AB-DB Lipo-glyco-peptides - Ramoplanin A2 +2 Lipo-glyco-peptides - Ramoplanin A2 +2 opt
Authors:	Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia
Keywords:	Molecular dynamics Drug discovery Quantum Chemistry antimicrobials
Issue Date:	2-Jul-2026
Publisher:	Barcelona Supercomputing Center
Abstract:	XTB geometry optimization in implicit solvent for the [Lipo-glyco-peptides - Ramoplanin A2 +2] compound included in the AB-DB v2.0 DB (https://mmb.irbbarcelona.org/ABDB/compounds/ABDB039009); MDDB link: [https://mdposit.mddbr.eu/#/id/MD-A007VB]
URI:	https://iochem-bd.bsc.es/browse/handle/100/500737
Appears in Collections:	AB-DB dataset - DOI: 10.19061/iochem-bd-6-678

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/500737

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