Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package
Seabra, Gustavo de M, Walker, Ross C, Elstner, Marcus, Case, David A, Roitberg, Adrian E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.07.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.07.2007)
Get full text
Journal Article
Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective
de M. Seabra, Gustavo, Walker, Ross C, Roitberg, Adrian E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
Get full text
Journal Article
Impact on cholinesterase-inhibition and in silico investigations of sesquiterpenoids from Amazonian Siparuna guianensis Aubl
Martins, Regildo M.G., Xavier-Júnior, Francisco H., Barros, Marcela R., Menezes, Thaís M., de Assis, Caio R.D., de Melo, Ana Cristina G.R., Veras, Bruno O., Ferraz, Vany P., Filho, Antonio A.M., Yogui, Gilvan T., Bezerra, Ranilson S., Seabra, Gustavo M., Neves, Jorge L., Tadei, Wanderli P.
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.05.2021)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.05.2021)
Get full text
Journal Article
versatile AMBER-Gaussian QM/MM interface through PUPIL
Torras, Juan, Seabra, Gustavo de M, Deumens, Erik, Trickey, S.B, Roitberg, Adrian E
Published in Journal of computational chemistry (30.07.2008)
Published in Journal of computational chemistry (30.07.2008)
Get full text
Journal Article
Diversity and Chemical Library Networks of Large Data Sets
Dunn, Timothy B, Seabra, Gustavo M, Kim, Taewon David, Juárez-Mercado, K Eurídice, Li, Chenglong, Medina-Franco, José L, Miranda-Quintana, Ramón Alain
Published in Journal of chemical information and modeling (09.05.2022)
Published in Journal of chemical information and modeling (09.05.2022)
Get full text
Journal Article
Ahp-Cyclodepsipeptides as tunable inhibitors of human neutrophil elastase and kallikrein 7: Total synthesis of tutuilamide A, serine protease selectivity profile and comparison with lyngbyastatin 7
Chen, Qi-Yin, Luo, Danmeng, Seabra, Gustavo M., Luesch, Hendrik
Published in Bioorganic & medicinal chemistry (01.12.2020)
Published in Bioorganic & medicinal chemistry (01.12.2020)
Get full text
Journal Article
Bifunctional Doscadenamides Activate Quorum Sensing in Gram-Negative Bacteria and Synergize with TRAIL to Induce Apoptosis in Cancer Cells
Liang, Xiao, Chen, Qi-Yin, Seabra, Gustavo M, Matthew, Susan, Kwan, Jason C, Li, Chenglong, Paul, Valerie J, Luesch, Hendrik
Published in Journal of natural products (Washington, D.C.) (26.03.2021)
Published in Journal of natural products (Washington, D.C.) (26.03.2021)
Get full text
Journal Article
Effects of pyriproxyfen on zebrafish brain mitochondria and acetylcholinesterase
Azevedo, Rafael D.S., Falcão, Kivia V.G., Assis, Caio R.D., Martins, Regildo M.G., Araújo, Marlyete C., Yogui, Gilvan T., Neves, Jorge L., Seabra, Gustavo M., Maia, Maria B.S., Amaral, Ian P.G., Leite, Ana C.R., Bezerra, Ranilson S.
Published in Chemosphere (Oxford) (01.01.2021)
Published in Chemosphere (Oxford) (01.01.2021)
Get full text
Journal Article
A Multiscale Treatment of Angeli’s Salt Decomposition
Torras, Juan, Seabra, Gustavo de M, Roitberg, Adrian E
Published in Journal of chemical theory and computation (13.01.2009)
Published in Journal of chemical theory and computation (13.01.2009)
Get full text
Journal Article
Molecular dynamics simulations reveal the influence of dextran sulfate in nanoparticle formation with calcium alginate to encapsulate insulin
Nadvorny, Daniela, Soares-Sobrinho, José Lamartine, de La Roca Soares, Monica F., Ribeiro, Antônio José, Veiga, Francisco, Seabra, Gustavo M.
Published in Journal of biomolecular structure & dynamics (04.04.2018)
Published in Journal of biomolecular structure & dynamics (04.04.2018)
Get full text
Journal Article
PUPIL: A Software Integration System for Multi-Scale QM/MM-MD Simulations and Its Application to Biomolecular Systems
Torras, Juan, Roberts, Benjamin P, Seabra, Gustavo M, Trickey, Samuel B
Published in Advances in protein chemistry and structural biology (01.01.2015)
Published in Advances in protein chemistry and structural biology (01.01.2015)
Get full text
Journal Article
Publication
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation"
Roberts, Benjamin P., Seabra, Gustavo M., Roitberg, Adrian E., Merz, Kenneth M., Deumens, Erik, Torras, Juan, Trickey, Samuel B.
Published in Journal of computational chemistry (15.07.2012)
Published in Journal of computational chemistry (15.07.2012)
Get full text
Journal Article
Ahp-Cyclodepsipeptides as tunable inhibitors of human neutrophil elastase and kallikrein 7: total synthesis of tutuilamide A, serine protease selectivity profile and comparison with lyngbyastatin7
Chen, Qi-Yin, Luo, Danmeng, Seabra, Gustavo M., Luesch, Hendrik
Published in Bioorganic & medicinal chemistry (09.09.2020)
Published in Bioorganic & medicinal chemistry (09.09.2020)
Get full text
Journal Article
Probing a Distinct Druggable Tubulin Binding Site with Gatorbulins 1-7, Their Metabolic and Physicochemical Properties, and Pharmacological Consequences
Chen, Qi-Yin, Ratnayake, Ranjala, Hortigüela, Rafael, Seabra, Gustavo M., Cameron, Michael D., Fernando Díaz, J., Ángela Oliva, María, Luesch, Hendrik
Published in Bioorganic & medicinal chemistry (15.11.2023)
Published in Bioorganic & medicinal chemistry (15.11.2023)
Get full text
Journal Article