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Jaime Rodríguez-Guerra Pedregal1, Giuseppe Sciortino1, Jordi Guasp1

  • 1Departament de Química, Universitat Autónoma de Barcelona, Cerdanyola del Vallès, Barcelona, 08193, Spain.

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GaudiMM is a new molecular modeling platform that uses genetic algorithms and molecular descriptors to generate 3D models. This approach aids in creating candidate models for systems with limited structural data.

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  • Generating accurate 3D models for molecular systems, especially those with limited structural data, presents a significant challenge in computational chemistry.
Keywords:
genetic algorithmsmetallopeptidesmolecular modelingmulti-objective optimizationprotein-ligand docking

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