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Molecular modeling
18
"Oxidation at C-16 enhances butyrylcholinesterase inhibition in lupane triterpenoids" (2018) Castro, M.J.; Richmond, V.; Faraoni, M.B.; Murray, A.P. Bioorganic Chemistry. 79:301-309
"Chemoenzymatic synthesis of new derivatives of glycyrrhetinic acid with antiviral activity. Molecular docking study" (2018) Zígolo, M.A.;Salinas, M.;Alché, L. (...)Liñares, G.G. Bioorganic Chemistry. 78:210-219
"Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34" (2016) Demicheli, V.;Moreno, D.M.;Jara, G.E. (...)Radi, R. Biochemistry. 55(24):3403-3417
"Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations" (2016) Issoglio, F.M.;Campolo, N.;Zeida, A. (...)Bartesaghi, S. Biochemistry. 55(42):5907-5916
"Enzymatic synthesis of bile acid derivatives and biological evaluation against Trypanosoma cruzi" (2015) García Liñares, G.;Antonela Zígolo, M.;Simonetti, L. (...)Baldessari, A. Bioorganic and Medicinal Chemistry. 23(15):4804-4814
"Synthesis and cholinesterase inhibition of cativic acid derivatives" (2014) Alza, N.P.;Richmond, V.;Baier, C.J. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(15):3838-3849
"Preparation, anticholinesterase activity and molecular docking of new lupane derivatives" (2014) Castro, M.J.;Richmond, V.;Romero, C. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(13):3341-3350
"Lipase-catalyzed synthesis of substituted phenylacetamides: Hammett analysis and computational study of the enzymatic aminolysis" (2014) García Liñares, G.; Arroyo Mañez, P.; Baldessari, A. European Journal of Organic Chemistry. 2014(29):6439-6450
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): Temperature, solvent effects and molecular modeling" (2011) Sancho, M.I.; Gasull, E.; Blanco, S.E.; Castro, E.A. Carbohydrate Research. 346(13):1978-1984
"Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): Temperature, solvent effects and molecular modeling" (2011) Sancho, M.I.; Gasull, E.; Blanco, S.E.; Castro, E.A. Carbohydrate Research. 346(13):1978-1984
"A comparative study of the O-3 reactivity of isomeric N-dimethylmaleoyl- protected d-glucosamine and d-allosamine acceptors" (2011) Colombo, M.I.; Stortz, C.A.; Rúveda, E.A. Carbohydrate Research. 346(5):569-576
"A comparative study of the O-3 reactivity of isomeric N-dimethylmaleoyl- protected d-glucosamine and d-allosamine acceptors" (2011) Colombo, M.I.; Stortz, C.A.; Rúveda, E.A. Carbohydrate Research. 346(5):569-576
"Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs" (2010) Contreras, R.H.;Gotelli, G.;Ducati, L.C. (...)Tormena, C.F. Journal of Physical Chemistry A. 114(2):1044-1051
"Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters" (2009) Caputo, M.C.; Oña, O.; Ferraro, M.B. Journal of Chemical Physics. 130(13)