ICARO ALVES PINTO and NELSON JOSE ́ FREITAS DA SILVEIRA; In Silico Identification of Potential Inhibitors of the Wnt Signaling Pathway in Human Breast Cancer, JOURNAL OF COMPUTATIONAL BIOLOGY, doi: 10.1089/cmb.2019.0311
Osmair Vital de Oliveira, Gerd B Rocha, Andrew S Paluch, Luciano T Costa; Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening, Journal of Biomolecular Structure and Dynamics, doi: 10.1080/07391102.2020.1772885
Mahsa Ebadi, Therese Eriksson, Prithwiraj Mandal, Luciano T Costa, C Moyses Araujo, Jonas Mindemark, Daniel Brandell; Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes, American Chemical Society, doi: 10.1021/acs.macromol.9b01912
David van der Spoel, Henning Henschel1, Paul J. van Maaren, Mohammad M. Ghahremanpour, and Luciano T. Costa; A potential for molecular simulation of compounds with linear moieties, American Chemical Society, doi: 10.1063/5.0015184
2019
Nelson J. F. da Silveira, Felipe Siconha S. Pereira, Thiago C. Elias, and Tiago Henrique; Web Services for Molecular Docking Simulations, Docking Screens for Drug Discovery, https://www.springer.com/series/7651
M Atilhan, LT Costa, S Aparicio; On the interaction between carbon nanomaterials and lipid biomembranes, Journal of Molecular Liquids 295, 111714, doi: 10.1016/j.molliq.2019.111714
JL Silva, I Unger, T Matias, L Franco, GB Damas, LT Costa, KCF Toledo;X-ray Photoelectron Fingerprints of High-Valent Ruthenium–Oxo Complexes Along the Oxidation Reaction Pathway in Aqueous Environment, The journal of physical chemistry letters, doi: 10.1021/acs.jpclett.9b02756
Marcus V. J. Rocha, Felipe S. Vilhena, Matheus R. M. Signorelli, José W. de M. Carneiro, Teodorico C. Ramalho, Luciano T. Costa; Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis, Journal of Molecular Modeling, doi: 10.1007/s00894-019-4144-y
2018
Thiago Castilho Elias, Humberto César Brandão de Oliveira and Nelson José Freitas da Silveira; MB-Isoster: A software for Bioisosterism Simulation, doi: 10.1002/jcc.25581
PG Freitas,TE Castilho,L de Almeida,CMM Rezende, LT Costa, CV Junior, MJ Marques, MH dos Santos and NJ. F. da Silveira; An in silico Study of Benzophenone Derivatives as Potential Non-Competitive Inhibitors of Trypanosoma cruzi and Leishmania Amazonensis Cysteine Proteinases, doi: 10.21577/0103-5053.20170164
OV Oliveira, GC Costa, LT Costa; Encapsulation of the Sulfur Compounds by Cucurbituril: A Quantum Chemistry Study, The Journal of Chemical Physics Chemistry B, doi: 10.1021/acs.jpcb.8b09419
Camila M. Coelho,Thiago dos Santos,Poliany G. Freitas, Juliana B. Nunes, Marcos J. Marques, Camila G. D. Padovani, Wagner A. S. Júdice,Ihosvany Camps,Nelson J. F. da Silveira,Diogo T. Carvalhoa and Marcia P. Velosoa,bDesign, Synthesis, Biological Evaluation and Molecular Modeling Studies of Novel Eugenol Esters as Leishmanicidal Agents, The Journal of Chemical Physics Chemistry B, doi: 10.21577/0103-5053.20170192
TC Lourenço, Y Zhang, LT Costa, EJ Maginn; A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes, The Journal of Chemical Physics 148 (19), 193834; doi: 10.1063/1.5016276
PG Freitas, TC Elias, IA Pinto, LT Costa, PVSD de Carvalho, ...; Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ protein, Letters in Drug Design & Discovery 15 (5), 488-499; doi: 10.2174/1570180814666170810120150
PG Freitas, TE Castilho, L Almeida, CM Maciel-Rezende, LT Costa, ...; An in silico Study of Benzophenone Derivatives as Potential Non-Competitive Inhibitors of Trypanosoma cruzi and Leishmania Amazonensis Cysteine Proteinases, Journal of the Brazilian Chemical Society 29 (3), 515-527; doi: 10.21577/0103-5053.20170164
FH Ferreira Batista, LJ Amaral Siqueira, LT Costa, TL Ferreira; Understanding the Influence of the Electrochemical Behavior of Potassium Hexacyanoferrate (II/III) on Acetonitrile/Water Binary Mixtures: An Experimental and Molecular Dynamics Study, The Journal of Physical Chemistry C 122 (5), 2717-2725; doi: 10.1021/acs.jpcc.7b10989
LA De Souza, HF Dos Santos, LT Costa, WB De Almeida ;Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach, Journal of inorganic biochemistry 178, 134-143; doi: 10.1016/j.jinorgbio.2017.10.013
2017
M Atilhan, LT Costa, S Aparicio ;On the behaviour of aqueous solutions of deep eutectic solvents at lipid biomembranes, Journal of Molecular Liquids 247, 116-125; doi: 10.1016/j.molliq.2017.09.082
C Herrera, LT Costa, M Atilhan, S Aparicio; Microscopic characterization of amino acid ionic liquids-water mixtures, Journal of Molecular Liquids 236, 81-92; doi: 10.1016/j.molliq.2017.04.008
M Atilhan, LT Costa, S Aparicio; Elucidating the Properties of Graphene–Deep Eutectic Solvents Interface, Langmuir 33 (21), 5154-5165; doi: 10.1021/acs.langmuir.7b00767
M Ebadi, LT Costa, CM Araujo, D Brandell; Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations, Electrochimica Acta 234, 43-51; doi: 10.1016/j.electacta.2017.03.030
MR Lage, JM Morbec, MH Santos, JWM Carneiro, LT Costa; Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory,Journal of molecular modeling 23 (4), 140; doi: 10.1007/s00894-017-3251-x
