Luan Carvalho Martins

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 7

Top Topics

Molecular Dynamics

Bipolar Disorder

Top Venues

Journal of chemical information and modeling

Science advances

Journal of computer-aided molecular design

This page only lists publications with an associated author ORCID identifier.

Publications

Luan Carvalho Martins, Renata Barbosa de Oliveira, Jeronimo Lameira, Rafaela Salgado Ferreira
Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism. Journal of chemical information and modeling (2023)
Luan Carvalho Martins, Renata Barbosa de Oliveira, Jeronimo Lameira, Rafaela Salgado Ferreira
Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism. Journal of chemical information and modeling 63 (5) (2023)
Luan Carvalho Martins, Renata Barbosa de Oliveira, Jeronimo Lameira, Rafaela Salgado Ferreira
Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism. Journal of chemical information and modeling 63 (5) (2023)
Anat Levit Kaplan, Danielle N Confair, Kuglae Kim, Ximena Barros-Álvarez, Ramona M Rodriguiz, Ying Yang, Oh Sang Kweon, Tao Che, John D McCorvy, David N Kamber, James P Phelan, Luan Carvalho Martins, Vladimir M Pogorelov, Jeffrey F DiBerto, Samuel T Slocum, Xi-Ping Huang, Manish Kumar Jain, Michael J Robertson, Ouliana Panova, Alpay B Seven, Autumn Q Wetsel, William C Wetsel, John J Irwin, Georgios Skiniotis, Brian K Shoichet, Bryan L Roth, Jonathan A Ellman
Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature 610 (7932) (2022)
Luan Carvalho Martins, Elio A Cino, Rafaela Salgado Ferreira
PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods. Journal of chemical theory and computation 17 (7) (2021)
Marion Schuller, Galen J Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D Young, Luan Carvalho Martins, Dominique H Smith, Ursula Schulze-Gahmen, Tristan W Owens, Ishan Deshpande, Gregory E Merz, Aye C Thwin, Justin T Biel, Jessica K Peters, Michelle Moritz, Nadia Herrera, Huong T Kratochvil, null null, Anthony Aimon, James M Bennett, José Brandão-Neto, Aina E Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P Ferla, Martin R Fuchs, Tyler J Gorrie-Stone, James M Holton, Michael G Johnson, Tobias Krojer, George Meigs, Ailsa J Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E Skyner, Clyde A Smith, Alexei S Soares, Jennifer L Wierman, Kang Zhu, Peter O'Brien, Natalia Jura, Alan Ashworth, John J Irwin, Michael C Thompson, Jason E Gestwicki, Frank von Delft, Brian K Shoichet, Brian K Shoichet, Ivan Ahel
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Science advances 7 (16) (2021)
Luan Carvalho Martins, Pedro Henrique Monteiro Torres, Renata Barbosa de Oliveira, Pedro Geraldo Pascutti, Elio A Cino, Rafaela Salgado Ferreira
Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations. Journal of computer-aided molecular design 32 (5) (2018)