Navegar

Colección

Datos Estadísticas

Lista de

Molecular dynamics simulations
64
"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
"Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125" (2018) Boubeta, F.M.;Boechi, L.;Estrin, D. (...)Viappiani, C. Journal of Physical Chemistry B. 122(49):11649-11661
"Tuning the morphological structure, light absorption, and photocatalytic activity of Bi2WO6 and Bi2WO6-BiOCl through cerium doping" (2018) Hojamberdiev, M.;Kadirova, Z.C.;Zahedi, E. (...)Okada, K. Arabian Journal of Chemistry
"Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study" (2018) Grillo, D.A.;Albano, J.M.R.;Mocskos, E.E. (...)Ferraro, M.B. Journal of Chemical Physics. 148(21)
"Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?" (2018) Pickering, I.;Paleico, M.;Sirkin, Y.A.P. (...)Factorovich, M.H. Journal of Physical Chemistry B. 122(18):4880-4890
"Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential" (2018) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 148(8)
"Influence of BiOI content on the photocatalytic activity of Bi 2 WO 6 /BiOI/allophane composites and molecular modeling studies of acetaldehyde adsorption" (2017) Hojamberdiev, M.;Kadirova, Z.C.;Makinose, Y. (...)Okada, K. Journal of the Taiwan Institute of Chemical Engineers. 81:258-264
"Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions" (2017) Arcon, J.P.;Defelipe, L.A.;Modenutti, C.P. (...)Martí, M.A. Journal of Chemical Information and Modeling. 57(4):846-863
"Determination of the Local Electric Field at Au/SAM Interfaces Using the Vibrational Stark Effect" (2017) Staffa, J.K.;Lorenz, L.;Stolarski, M. (...)Hildebrandt, P. Journal of Physical Chemistry C. 121(40):22274-22285
"Diblock copolymer bilayers as model for polymersomes: A coarse grain approach" (2017) Grillo, D.A.;Albano, J.M.R.;Mocskos, E.E. (...)Ferraro, M.B. Journal of Chemical Physics. 146(24)
"Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations" (2017) Velasco, M.I.;Franzoni, M.B.;Franceschini, E.A. (...)Soler-Illia, G.J.A.A. Journal of Physical Chemistry C. 121(13):7533-7541
"Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface" (2017) Murina, E.L.; Fernández-Prini, R.; Pastorino, C. Journal of Chemical Physics. 147(6)
"Thermally-induced softening of PNIPAm-based nanopillar arrays" (2017) Sanz, B.;Von Bilderling, C.;Tuninetti, J.S. (...)Giussi, J.M. Soft Matter. 13(13):2453-2464
"Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile" (2017) Rodriguez, J.; Elola, M.D.; Martí, J.; Laria, D. Journal of Physical Chemistry C. 121(27):14618-14627
"A quantum-mechanics molecular-mechanics scheme for extended systems" (2016) Hunt, D.; Sanchez, V.M.; Scherlis, D.A. Journal of Physics Condensed Matter. 28(33)
"Positional Isotope Exchange in HX·(H2O)n (X = F, I) Clusters at Low Temperatures" (2016) Litman, Y.E.; Videla, P.E.; Rodriguez, J.; Laria, D. Journal of Physical Chemistry A. 120(36):7213-7224
"Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase" (2016) Salinas, S.R.;Petruk, A.A.;Brukman, N.G. (...)Ielpi, L. Protein Engineering, Design and Selection. 29(6):197-207
"Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain" (2016) Rinaldi, J.;Arrar, M.;Sycz, G. (...)Goldbaum, F.A. Journal of Molecular Biology. 428(6):1165-1179
"Communication: Isotopic effects on tunneling motions in the water trimer" (2016) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 144(6)
"Finite size effects in neutron star and nuclear matter simulations" (2015) Giménez Molinelli, P.A.; Dorso, C.O. Nuclear Physics A. 933:306-324
"Entrance dynamics of CH4 molecules through a methane-water interface" (2015) Murina, E.L.; Pastorino, C.; Fernández-Prini, R. Chemical Physics Letters. 637:13-17
"Molecular Dynamics Simulation of Ice Indentation by Model Atomic Force Microscopy Tips" (2015) Gelman Constantin, J.; Carignano, M.A.; Corti, H.R.; Szleifer, I. Journal of Physical Chemistry C. 119(48):27118-27124
"Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures" (2014) Semino, R.; Zaldívar, G.; Calvo, E.J.; Laria, D. Journal of Chemical Physics. 141(21)
"Sorption isotherms of water in nanopores: Relationship between hydropohobicity, adsorption pressure, and hysteresis" (2014) Factorovich, M.H.; Gonzalez Solveyra, E.; Molinero, V.; Scherlis, D.A. Journal of Physical Chemistry C. 118(29):16290-16300
"Simulations of cold nuclear matter at sub-saturation densities" (2014) Giménez Molinelli, P.A.; Nichols, J.I.; López, J.A.; Dorso, C.O. Nuclear Physics A. 923:31-50
"Vapor pressure of water nanodroplets" (2014) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of the American Chemical Society. 136(12):4508-4514
"Surface isotope segregation as a probe of temperature in water nanoclusters" (2014) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Physical Chemistry Letters. 5(13):2375-2379
"Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins" (2014) Bustamante, J.P.;Abbruzzetti, S.;Marcelli, A. (...)Viappiani, C. Journal of Physical Chemistry B. 118(5):1234-1245
"Effect of the protonation degree of a self-assembled monolayer on the immobilization dynamics of a [NiFe] hydrogenase" (2013) Utesch, T.;Millo, D.;Castro, M.A. (...)Mroginski, M.A. Langmuir. 29(2):673-682
"Conformational states of 2′-C-methylpyrimidine nucleosides in single and double nucleic acid stranded structures" (2013) Robaldo, L.;Pontiggia, R.;Di Lella, S. (...)Montserrat, J.M. Journal of Physical Chemistry B. 117(1):57-69
"Excess protons in water-acetone mixtures. II. A conductivity study" (2013) Semino, R.; Longinotti, M.P. Journal of Chemical Physics. 139(16)
"Cholesterol modulates the fusogenic activity of a membranotropic domain of the FIV glycoprotein gp36" (2013) Vitiello, G.;Fragneto, G.;Petruk, A.A. (...)D'Errico, G. Soft Matter. 9(28):6442-6456
"Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7" (2013) Boechi, L.;Arrar, M.;Martí, M.A. (...)Estrin, D.A. Journal of Biological Chemistry. 288(9):6754-6762
"Electrostatically driven second-sphere ligand switch between high and low reorganization energy forms of native cytochrome c" (2013) Alvarez-Paggi, D.;Castro, M.A.;Tórtora, V. (...)Murgida, D.H. Journal of the American Chemical Society. 135(11):4389-4397
"Excess protons in mesoscopic water-acetone nanoclusters" (2012) Semino, R.; Martí, J.; Guàrdia, E.; Laria, D. Journal of Chemical Physics. 137(19)
"Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores" (2012) De La Llave, E.; Molinero, V.; Scherlis, D.A. Journal of Physical Chemistry C. 116(2):1833-1840
"Melting and crystallization of ice in partially filled nanopores" (2011) González Solveyra, E.; De La Llave, E.; Scherlis, D.A.; Molinero, V. Journal of Physical Chemistry B. 115(48):14196-14204
"Ligand migration in the apolar tunnel of Cerebratulus lacteus mini-hemoglobin" (2011) Pesce, A.;Nardini, M.;Dewilde, S. (...)Olson, J.S. Journal of Biological Chemistry. 286(7):5347-5358
"Molecular basis for the substrate stereoselectivity in tryptophan dioxygenase" (2011) Capece, L.;Lewis-Ballester, A.;Marti, M.A. (...)Yeh, S.-R. Biochemistry. 50(50):10910-10918
"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" (2011) Gelman Constantin, J.;Rodriguez Fris, A.;Appignanesi, G. (...)Corti, H. European Physical Journal E. 34(11)
"Fluoride as a probe for h-bonding interactions in the active site of heme proteins: The case of thermobifida fusca hemoglobin" (2011) Nicoletti, F.P.;Droghetti, E.;Boechi, L. (...)Smulevich, G. Journal of the American Chemical Society. 133(51):20970-20980
"Structure and electroporation of lipid bilayers: A molecular dynamics study" (2011) Reigada, R.; Fernandez, M.L. 2011 30th URSI General Assembly and Scientific Symposium, URSIGASS 2011
"Aqueous electrolytes confined within functionalized silica nanopores" (2011) Videla, P.E.;Sala, J.;Mart, J. (...)Laria, D. Journal of Chemical Physics. 135(10)
"The structure of calreticulin C-terminal domain is modulated by physiological variations of calcium concentration" (2010) Giraldo, A.M.V.;Medus, M.L.;Lebrero, M.G. (...)Caramelo, J.J. Journal of Biological Chemistry. 285(7):4544-4553
"Structural and kinetic molecular dynamics study of electroporation in cholesterol-containing bilayers" (2010) Fernández, M.L.; Marshall, G.; Sagués, F.; Reigada, R. Journal of Physical Chemistry B. 114(20):6855-6865
"Structure and dynamics of liquid methanol confined within functionalized silica nanopores" (2010) Elola, M.D.; Rodriguez, J.; Laria, D. Journal of Chemical Physics. 133(15)
"Water filling of hydrophilic nanopores" (2010) De La Llave, E.; Molinero, V.; Scherlis, D.A. Journal of Chemical Physics. 133(3)
"Molecular basis of coupled protein and electron transfer dynamics of cytochrome c in biomimetic complexes" (2010) Alvarez-Paggi, D.;Martín, D.F.;Debiase, P.M. (...)Murgida, D.H. Journal of the American Chemical Society. 132(16):5769-5778
"Heme pocket structural properties of a bacterial truncated hemoglobin from thermobifida fusca" (2010) Droghetti, E.;Nicoletti, F.P.;Bonamore, A. (...)Feis, A. Biochemistry. 49(49):10394-10402
"Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes" (2009) Paggi, D.A.;Martín, D.F.;Kranich, A. (...)Murgida, D.H. Electrochimica Acta. 54(22):4963-4970
"Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study" (2009) Petruk, A.A.; Marti, M.A.; Rosa María, S.A. Journal of Physical Chemistry B. 113(40):13357-13364
"First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent" (2009) Sánchez, V.M.; Sued, M.; Scherlis, D.A. Journal of Chemical Physics. 131(17)
"Role of pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis" (2009) Lama, A.;Pawaria, S.;Bidon-Chanal, A. (...)Dikshit, K.L. Journal of Biological Chemistry. 284(21):14457-14468
"Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy" (2009) Gauto, D.F.;Di Lella, S.;Guardia, C.M.A. (...)Martí, M.A. Journal of Physical Chemistry B. 113(25):8717-8724
"pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4" (2009) Swails, J.M.;Meng, Y.;Walker, F.A. (...)Roitberg, A.E. Journal of Physical Chemistry B. 113(4):1192-1201
"Polar mixtures under nanoconfinement" (2009) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 113(38):12744-12749
"Molecular basis for the electric field modulation of cytochrome c structure and function" (2009) De Biase, P.M.;Paggi, D.A.;Doctorovich, F. (...)Marti, M.A. Journal of the American Chemical Society. 131(44):16248-16256
"Gated electron transfer of Yeast Iso-1 cytochrome c on self-assembled monolayer-coated electrodes" (2008) Feng, J.-J.;Murgida, D.H.;Kuhlmann, U. (...)Weidinger, I.M. Journal of Physical Chemistry B. 112(47):15202-15211
"Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties" (2008) Pomata, M.H.H.; Laria, D.; Skaf, M.S.; Elola, M.D. Journal of Chemical Physics. 129(24)
"Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study" (2006) Guàrdia, E.; Laria, D.; Martí, J. Journal of Molecular Liquids. 125(2-3):107-114
"Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study" (2006) Guàrdia, E.; Laria, D.; Martí, J. Journal of Molecular Liquids. 125(2-3):107-114