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Classical molecular dynamics
8
"Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations" (2019) Julió Plana, L.;Nadra, A.D.;Estrin, D.A. (...)Capece, L. Journal of Chemical Information and Modeling. 59(1):441-452
"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
"Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone" (2016) Samiee, F.; Pedron, F.N.; Estrin, D.A.; Trevani, L. Journal of Physical Chemistry B. 120(40):10547-10552
"Atomistic simulation of soldering iron filled carbon nanotubes" (2014) Munizaga, V.;García, G.;Bringa, E. (...)Kiwi, M. Computational Materials Science. 92:457-463
"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
"An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network" (2011) Guardia, C.M.A.;Gauto, D.F.;Di Lella, S. (...)Estrin, D.A. Journal of Chemical Information and Modeling. 51(8):1918-1930
"Sulfide binding properties of truncated hemoglobins" (2010) Nicoletti, F.P.;Comandini, A.;Bonamore, A. (...)Boffi, A. Biochemistry. 49(10):2269-2278
"Isomerization, melting, and polarity of model water clusters: (H2O)6 and (H2O)8" (1999) Rodriguez, J. Journal of Chemical Physics. 110(18):9039-9047