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Works (11)

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

Journal of Chemical Theory and Computation
2025-03-04 | Journal article
DOI: 10.1021/acs.jctc.4c01792
Contributors: Jonathan A. Semelak; Ignacio Pickering; Kate Huddleston; Justo Olmos; Juan Santiago Grassano; Camila Mara Clemente; Salvador I. Drusin; Marcelo Marti; Mariano Camilo Gonzalez Lebrero; Adrian E. Roitberg et al.
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Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

2025-02-20 | Preprint
DOI: 10.26434/chemrxiv-2024-m9xgc-v3
Contributors: 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 et al.
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Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

2024-12-30 | Preprint
DOI: 10.26434/chemrxiv-2024-m9xgc-v2
Contributors: 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 et al.
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ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber

2024-10-03 | Preprint
DOI: 10.26434/chemrxiv-2024-m9xgc
Contributors: 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 et al.
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Unlocking Precision Docking for Metalloproteins

Journal of Chemical Information and Modeling
2024-03-11 | Journal article
DOI: 10.1021/acs.jcim.3c01853
Contributors: Camila M. Clemente; Juan M. Prieto; Marcelo Martí
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Preformulation Studies of Novel Menthol Prodrugs with Antiparasitic Activity: Chemical Stability, In Silico, and In Vitro Permeability Assays

Drugs and Drug Candidates
2023-09-19 | Journal article
DOI: 10.3390/ddc2030038
Contributors: Camila M. Clemente; Renée Onnainty; Nadina Usseglio; Gladys E. Granero; Soledad Ravetti
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Best Practices on QM/MM Simulations of Biological Systems

Journal of Chemical Information and Modeling
2023-05-08 | Journal article
DOI: 10.1021/acs.jcim.2c01522
Contributors: Camila M. Clemente; Luciana Capece; Marcelo A. Martí
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Menthol carbonates as potent antiparasitic agents: synthesis and in vitro studies along with computer-aided approaches

BMC Complementary Medicine and Therapies
2022-12 | Journal article
DOI: 10.1186/s12906-022-03636-8
Contributors: Camila M. Clemente; Sara M. Robledo; Soledad Ravetti
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FrustraPocket: A protein–ligand binding site predictor using energetic local frustration

2022-12-14 | Preprint
DOI: 10.1101/2022.12.11.519349
Contributors: Maria I. Freiberger; Camila M. Clemente; Eneko Valero; Jorge G. Pombo; Cesar O. Leonetti; Soledad Ravetti; R. Gonzalo Parra; Diego U. Ferreiro
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Eugenol carbonate activity against Plasmodium falciparum, Leishmania braziliensis, and Trypanosoma cruzi

Archiv der Pharmazie
2022-03 | Journal article
DOI: 10.1002/ardp.202100432
Contributors: Camila M. Clemente; Tatiana Pineda; Lina M. Yepes; Yulieth Upegui; Daniel A. Allemandi; Sara M. Robledo; Soledad Ravetti
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dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules

Journal of Molecular Graphics and Modelling
2021-12 | Journal article
DOI: 10.1016/j.jmgm.2021.108023
Contributors: Rodrigo Ochoa; Karen Palacio-Rodriguez; Camila M. Clemente; Natalia S. Adler
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