Navegar

Colección

Datos Estadísticas

Lista de

Free energy
57
"On the accurate estimation of free energies using the jarzynski equality" (2019) Arrar, M.;Boubeta, F.M.;Szretter, M.E. (...)Rodriguez, D. Journal of Computational Chemistry. 40(4):688-696
"On the accurate estimation of free energies using the jarzynski equality" (2019) Arrar, M.;Boubeta, F.M.;Szretter, M.E. (...)Rodriguez, D. Journal of Computational Chemistry. 40(4):688-696
"Lessons learned about steered molecular dynamics simulations and free energy calculations" (2019) Boubeta, F.M.;Contestín García, R.M.;Lorenzo, E.N. (...)Arrar, M. Chemical Biology and Drug Design
"Studies of 4-arylthiazolylhydrazones derived from 1-indanones as Trypanosoma cruzi squalene epoxidase inhibitors by molecular simulations" (2018) Noguera, G.J.; Fabian, L.E.; Lombardo, E.; Finkielsztein, L.M. Organic and Biomolecular Chemistry. 16(44):8525-8536
"Modulation of Polyelectrolyte Adsorption on Nanoparticles and Nanochannels by Surface Curvature" (2018) Gilles, F.M.;Boubeta, F.M.;Azzaroni, O. (...)Tagliazucchi, M. Journal of Physical Chemistry C. 122(12):6669-6677
"One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes" (2018) Sirkin, Y.A.P.; Hassanali, A.; Scherlis, D.A. Journal of Physical Chemistry Letters. 9(17):5029-5033
"Routes for nanoparticle translocation through polymer-brush-modified nanopores" (2018) Tagliazucchi, M.; Huang, K.; Szleifer, I. Journal of Physics Condensed Matter. 30(27)
"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)
"Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code" (2018) Marcolongo, J.P.;Zeida, A.;Semelak, J.A. (...)Scherlis, D.A. Frontiers in Chemistry. 6(MAR)
"Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion" (2017) Perez Sirkin, Y.A.; Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of Physical Chemistry A. 121(13):2597-2602
"Theoretical insights into the reaction and inhibition mechanism of metal-independent retaining glycosyltransferase responsible for mycothiol biosynthesis" (2017) Capurro, J.I.B.;Hopkins, C.W.;Sottile, G.P. (...)Marti, M.A. Journal of Physical Chemistry B. 121(3):471-478
"Exhaustive rotamer search of the 4C1 conformation of α- and β-D-galactopyranose" (2017) Del Vigo, E.A.; Marino, C.; Stortz, C.A. Carbohydrate Research. 448:136-147
"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
"Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2NO• to 1HNO in Aqueous Solution: A Theoretical Investigation" (2017) Venâncio, M.F.; Doctorovich, F.; Rocha, W.R. Journal of Physical Chemistry B. 121(27):6618-6625
"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)
"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
"Quantum work and the thermodynamic cost of quantum measurements" (2016) Deffner, S.; Paz, J.P.; Zurek, W.H. Physical Review E. 94(1)
"PEST Control of Molecular Stripping of NFκB from DNA Transcription Sites" (2016) Potoyan, D.A.;Zheng, W.;Ferreiro, D.U. (...)Komives, E.A. Journal of Physical Chemistry B. 120(33):8532-8538
"Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations" (2016) Ithuralde, R.E.; Roitberg, A.E.; Turjanski, A.G. Journal of the American Chemical Society. 138(28):8742-8751
"Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics" (2016) Ramírez, C.L.; Martí, M.A.; Roitberg, A.E. Methods in Enzymology. 578:123-143
"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)
"Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins" (2015) Semino, R.; Rodríguez, J. Journal of Physical Chemistry B. 119(14):4865-4872
"Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis" (2015) Zeida, A.;Reyes, A.M.;Lichtig, P. (...)Trujillo, M. Biochemistry. 54(49):7237-7247
"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
"Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: Application to mycobacterial zinc hydrolases" (2015) Romero, J.M.;Martin, M.;Ramirez, C.L. (...)Karabencheva-Christova T. Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, 2015. 100:33-65
"Halide exchange on Mg(II)-Al(III) layered double hydroxides: Exploring affinities and electrostatic predictive models" (2014) Oestreicher, V.; Jobbágy, M.; Regazzoni, A.E. Langmuir. 30(28):8408-8415
"Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures" (2014) Semino, R.; Zaldívar, G.; Calvo, E.J.; Laria, D. Journal of Chemical Physics. 141(21)
"One-pot epoxide-driven synthesis of M2Al(OH)6Cl·1.5H2O layered double hydroxides: Precipitation mechanism and relative stabilities" (2014) Oestreicher, V.; Fábregas, I.; Jobbágy, M. Journal of Physical Chemistry C. 118(51):30274-30281
"Underlying Thermodynamics of pH-Dependent Allostery" (2014) Di Russo, N.V.; Martí, M.A.; Roitberg, A.E. Journal of Physical Chemistry B. 118(45):12818-12826
"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
"Complementarity relation for irreversible processes near steady states" (2013) Santini, E.S.; Carusela, M.F.; Izquierdo, E.D. Physica A: Statistical Mechanics and its Applications. 392(20):4856-4867
"Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins" (2011) Forti, F.; Boechi, L.; Estrin, D.A.; Marti, M.A. Journal of Computational Chemistry. 32(10):2219-2231
"Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration" (2011) Moreno, D.M.;Martí, M.A.;De Biase, P.M. (...)Boechi, L. Archives of Biochemistry and Biophysics. 507(2):304-309
"Vortex formation in a two-dimensional Bose gas" (2010) Calzetta, E.; Ho, K.-Y.; Hu, B.L. Journal of Physics B: Atomic, Molecular and Optical Physics. 43(9)
"Dissociation free energy profiles for water and methanol on TiO2 surfaces" (2010) Sánchez, V.M.; Cojulun, J.A.; Scherlis, D.A. Journal of Physical Chemistry C. 114(26):11522-11526
"Molecular basis for the ph dependent structural transition of nitrophorin 4" (2009) Martí, M.A.; Estrin, D.A.; Roitberg, A.E. Journal of Physical Chemistry B. 113(7):2135-2142
"Molecular theory of chemically modified electrodes by redox polyelectrolytes under equilibrium conditions: Comparison with experiment" (2008) Tagliazucchi, M.; Calvo, E.J.; Szleifer, I. Journal of Physical Chemistry C. 112(2):458-471
"Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy" (2007) Lella, S.D.;Martí, M.A.;Álvarez, R.M.S. (...)Díaz Ricci, J.C. Journal of Physical Chemistry B. 111(25):7360-7366
"Temperature effects on the relaxation of poly(aniline) and poly(o-toluidine)" (2005) Andrade, E.M.; Molina, F.V.; Posadas, D.; Florit, M.I. Journal of the Electrochemical Society. 152(3):E75-E83
"Negative thermal expansion" (2005) Barrera, G.D.; Bruno, J.A.O.; Barron, T.H.K.; Allan, N.L. Journal of Physics Condensed Matter. 17(4):R217-R252
"Plasmon decay mechanisms in electron-aluminum collisions" (2005) Bocan, G.A.; Miraglia, J.E. Physical Review A - Atomic, Molecular, and Optical Physics. 71(2)
"Free energy contributions to direct readout of a DNA sequence" (2005) Ferreiro, D.U.; Dellarole, M.; Nadra, A.D.; De Prat-Gay, G. Journal of Biological Chemistry. 280(37):32480-32484
"Extended Heisenberg Hamiltonian for LaMn2X2 (X = Si, Ge) using an ab initio parametrization" (2004) Massidda, V.; Di Napoli, S.; Llois, A.M. Physica B: Condensed Matter. 354(1-4 SPEC ISS):232-236
"Near-criticality in dilute binary mixtures: Distribution of azulene between coexisting liquid and vapor carbon dioxide" (2002) Bronstein, L.; Fernández, D.P.; Fernández-Prini, R. Journal of Chemical Physics. 117(1):220-225
"Amorphization in Gd-Co alloys and multilayers" (2002) Alonso, J.A.; Hojvat De Tendler, R.; Barbiric, D.A.; Riveiro, J.M. Journal of Physics Condensed Matter. 14(39):8913-8924
"Metastable phase stability in the ternary Zr-Fe-Cr system" (2002) Rodrı́guez, C.;Barbiric, D.A.;Pepe, M.E. (...)Hojvat de Tendler, R. Intermetallics. 10(2):205-216
"Electron solvation in aqueous reverse micelles: Equilibrium properties" (2002) Laria, D.; Kapral, R. Journal of Chemical Physics. 117(16):7712-7718
"Thermodynamical irreversible approach for the stellar pulsation problem" (2001) Costa, A.; Fontán, C.F.; González, R.; Schifino, A.C.S. Physica A: Statistical Mechanics and its Applications. 300(3-4):468-486
"Three-dimensional solution structure and stability of thioredoxin m from spinach" (2001) Neira, J.L.;González, C.;Toiron, C. (...)Rico, M. Biochemistry. 40(50):15246-15256
"Shell: A code for lattice dynamics and structure optimisation of ionic crystals" (1998) Taylor, M.B.;Barrera, G.D.;Allan, N.L. (...)Mackrodt, W.C. Computer Physics Communications. 109(2-3):135-143
"Shell: A code for lattice dynamics and structure optimisation of ionic crystals" (1998) Taylor, M.B.;Barrera, G.D.;Allan, N.L. (...)Mackrodt, W.C. Computer Physics Communications. 109(2-3):135-143
"Simulation of metals and alloys using quasi-harmonic lattice dynamics" (1997) Barrera, G.D.; De Tendler, R.H. Computer Physics Communications. 105(2-3):159-168
"Simulation of metals and alloys using quasi-harmonic lattice dynamics" (1997) Barrera, G.D.; De Tendler, R.H. Computer Physics Communications. 105(2-3):159-168
"A simple model for predicting the viscosity of sugar and oligosaccharide solutions" (1997) Chirife, J.; Buera, M.P. Journal of Food Engineering. 33(3-4):221-226