SiMGen example molecules

2024/01/01 by Rokas Elijošius, Fabian Zills, Elijošius, Rokas +11 · 1 citation
Biochemistry, Genetics and Molecular Biology · Pharmacology, Toxicology and Pharmaceutics · #Spectroscopy Techniques in Biomedical and Chemical Research #Chemical Reactions and Isotopes

paper · pdf · doi:10.48550/arxiv.2402.08708

Abstract

Examples of structures generated using SiMGen.Macrocycles, including their generation trajectories.Small molecules.Baseline comparison of molecules generated via the linear interpolation mentioned in the paper.Note, some of these used an older version of the MACE-OFF models so a slight adjustment of the restorative force parameters might be necessary.The interactive version at https://zndraw.icp.uni-stuttgart.de/ will always have the latest stable version.

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