Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface

por Sánchez, V.M., De La Llave, E., Scherlis, D.A.

Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of wilson disease protein

por Rodriguez-Granillo, A., Crespo, A., Estrin, D.A., Wittung-Stafshede, P.

Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions:

Publicado 2018

Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions:

por Dennehy, M., Amo-Ochoa, P., Freire, E., Suárez, S., Halac, E., Baggio, R.

Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates

Publicado 2005

Solvent effects on peroxynitrite structure and properties from QM/MM simulations

Publicado 2005

Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates

por Stortz, C.A.

Solvent effects on peroxynitrite structure and properties from QM/MM simulations

por Lebrero, M.C.G., Perissinotti, L.L., Estrin, D.A.

Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics

Publicado 2016

Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation

por Martí, Marcelo Adrián, Capece, Luciana, Crespo, Alejandro, Estrin, Dario Ariel
Publicado 2008

Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

por Facelli, Julio César, Bazterra, Víctor Eduardo, Ferraro, Marta Beatriz
Publicado 2009

Chromophore structure of cyanobacterial phytochrome Cph1 in the Pr state: Reconciling structural and spectroscopic data by QM/MM calculations

Publicado 2009

Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation

por Marti, M.A., Capece, L., Bidon-Chanal, A., Crespo, A., Guallar, V., Luque, F.J., Estrin, D.A.

Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

por Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., Tan, J.S., Della Valle, R.G., Venuti, E., Jose, J., Gadre, S.R., Desiraju, G.R., Thakur, T.S., Van Eijck, B.P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Neumann, M.A., Leusen, F.J.J., Kendrick, J., Price, S.L., Misquitta, A.J., Karamertzanis, P.G., Welch, G.W.A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U., Van De Streek, J., Wolf, A.K., Schweizer, B.

Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics

por Ramírez, C.L., Martí, M.A., Roitberg, A.E.

Chromophore structure of cyanobacterial phytochrome Cph1 in the Pr state: Reconciling structural and spectroscopic data by QM/MM calculations

por Mroginski, M.A., Von Stetten, D., Escobar, F.V., Strauss, H.M., Kaminski, S., Scheerer, P., Günther, M., Murgida, D.H., Schmieder, P., Bongards, C., Gärtner, W., Mailliet, J., Hughes, J., Essen, L.-O., Hildebrandt, P.

Small ligand-globin interactions: Reviewing lessons derived from computer simulation

por Capece, Luciana, Boechi, Leonardo, Perissinotti, Laura L., Arroyo Mañez, Pau, Bikiel, Damian Ezequiel, Martí, Marcelo Adrián, Estrin, Dario Ariel
Publicado 2013

Small ligand-globin interactions: Reviewing lessons derived from computer simulation

por Capece, L., Boechi, L., Perissinotti, L.L., Arroyo-Mañez, P., Bikiel, D.E., Smulevich, G., Marti, M.A., Estrin, D.A.

Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: Application to mycobacterial zinc hydrolases

por Ramirez, Claudia Lilian, Dumas, Victoria Gisel, Martí, Marcelo Adrián
Publicado 2015

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis

por Dumas, Victoria Gisel, Defelipe, Lucas Alfredo, Petruk, Ariel Alcides, Turjanski, Adrián Gustavo, Martí, Marcelo Adrián
Publicado 2014