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Theoretical and Computational Chemistry

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Camila Gonzalez

3 results in Authors: Camila Gonzalez

Theoretical and Computational Chemistry

Alternative weighting schemes for fine-tuned extended similarity index calculations

Kenneth Lopez Perez, Anita Racz, David Bajusz, Camila Gonzalez, Karoly Heberger, Ramon Miranda-Quintana

Version 1 posted 05 February 2024

153

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Theoretical and Computational Chemistry

ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber

Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin

Version 1 posted 03 October 2024

496

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Theoretical and Computational Chemistry

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

Mauricio Bedoya, Francisco Adasme-Carreño, Paula Andrea Peña-Martínez, Camila Muñoz-Gutiérrez, Luciano Peña-Tejo, José C.E. Márquez Montesinos, Erix W. Hernández-Rodríguez, Wendy González, Leandro Martínez, Jans Alzate-Morales

Version 2 posted 18 December 2024

349

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