PALMA, JULIANA; PIERDOMINICI-SOTTILE, GUSTAVO

Fortuitous Correlations in Molecular Dynamics Simulations: Their Harmful Influence on the Probability Distributions of the Main Principal Components

ACS Omega; Año: 2024

PIERDOMINICI-SOTTILE, GUSTAVO; PALMA, JULIANA; FERRELLI, MARÍA LETICIA; SOBRADO, PABLO

The dynamics of the flavin, NADPH , and active site loops determine the mechanism of activation of class B flavin‐dependent monooxygenases

PROTEIN SCIENCE; Lugar: New York; Año: 2024 vol. 33

ORMAZÁBAL, AGUSTÍN; PIERDOMINICI-SOTTILE, GUSTAVO; PALMA, JULIANA

Recognition and Binding of RsmE to an AGGAC Motif of RsmZ: Insights from Molecular Dynamics Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2022

PALMA, JULIANA; PIERDOMINICI-SOTTILE, GUSTAVO

On the Uses of PCA to Characterise Molecular Dynamics Simulations of Biological Macromolecules: Basics and Tips for an Effective Use

Chemphyschem; Año: 2022

ORMAZÁBAL, AGUSTÍN; PALMA, JULIANA; PIERDOMINICI-SOTTILE, GUSTAVO

Molecular Dynamics Simulations Unveil the Basis of the Sequential Binding of RsmE to the Noncoding RNA RsmZ

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2021

RACIGH, VANESA; PIERDOMINICI SOTTILE, GUSTAVO; PALMA, JULIANA

Ion selectivity in P2X receptors: a comparison between hP2X3 and zfP2X4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2021

RACIGH, VANESA; ORMAZÁBAL, AGUSTÍN; PALMA, JULIANA; PIERDOMINICI SOTTILE, GUSTAVO

Positively charged residues in the head domain of P2X4 receptors assist the binding of ATP

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2020 vol. 60 p. 923 - 932

COSSIO-PÉREZ, RODRIGO; PIERDOMINICI-SOTTILE, GUSTAVO; SOBRADO, PABLO; PALMA, JULIANA

Molecular dynamics simulations of substrate release from Trypanosoma cruzi UDP-galactopyranose mutase

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2019 vol. 59 p. 809 - 817

PIERDOMINICI-SOTTILE, GUSTAVO; RACIGH, VANESA; ORMAZÁBAL, AGUSTÍN; PALMA, JULIANA

Charge Discrimination in P2X 4 Receptors Occurs in Two Consecutive Stages

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2019 vol. 123 p. 1017 - 1025

ELLERBROCK, ROMAN; MANTHE, UWE; PALMA, JULIANA

A Quasi-Classical Evaluation of the J -Shifting Approximation for the Reactive Cross Sections of F + CHD 3 and F + CH 4

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2019

RODRIGO COSIO PEREZ; JULIANA PALMA; GUSTAVO PIERDOMINICI-SOTTILE

Consistent principal component modes from molecular dynamics simulations of proteins

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2017 vol. 57 p. 826 - 834

JULIANA PALMA; UWE MANTHE

Non-adiabatic effects in F+CHD3 reactive scattering

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2017 vol. 146 p. 214117 - 214117

GUSTAVO PIERDOMINICI-SOTTILE; LUCIANO MOFFAT; JULIANA PALMA

The dynamic behavior of the P2X4 ion channel in the closed conformation

BIOPHYSICAL JOURNAL; Lugar: United States; Año: 2016 vol. 111 p. 2642 - 2650

JI QI; HONGWEI SONG; MINGHUI YANG; JULIANA PALMA; UWE MANTHE; HUA GUO

Mode Specific Quantum Dynamics of the F + CHD3 => HF + CD3 Reaction

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2016 vol. 144 p. 171101 - 171104

JULIANA PALMA; UWE MANTHE

A Quasiclassical Study of the F(2P) + CHD3 (v1 = 0,1) Reactive System on an Accurate Potential Energy Surface

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2015 vol. 119 p. 12209 - 12217

GUSTAVO PIERDOMINICI-SOTTILE; JULIANA PALMA

New insights into the meaning and usefulness of principal component analysis of concatenated trajectories

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2015 vol. 36 p. 424 - 432

GUSTAVO PIERDOMINICI-SOTTILE; RODRIGO COSIO PEREZ; JOHAN F. GALINDO; JULIANA PALMA

QM/MM Molecular Dynamics Study of the Galactopyranose => Galactofuranose Reaction Catalysed by Trypanosoma cruzi UDP-Galactopyranose Mutase

PLOS ONE; Año: 2014 vol. 9

GUSTAVO PIERDOMINICI-SOTTILE; JULIANA PALMA; ADRIÁN E. ROITBERG

Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2014 vol. 82 p. 424 - 435

TILL WESTERMAN; JONGJIN B. KIM; MARISSA L. WEICHMAN; CHRISTIAN HOCK; TARA YACOVITCH; JULIANA PALMA; DANIEL N. NEUMARK; UWE MANTHE

Resonances in the entrance channel of the F+CH4=>HF+CH3 reaction,

Angewandte Chemie; Lugar: Weinheim; Año: 2014 vol. 53 p. 1122 - 1126

ROBERT WODRASZKA; JULIANA PALMA; UWE MANTHE

Vibrational dynamics of the FCH4(-) complex

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 vol. 116 p. 11249 - 11259

JULIANA PALMA; UWE MANTHE

A full dimensional wave packet study of the photodetachment spectra of FCH4(-)

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 137 p. 44306 - 44319

ESTEBAN CLAVERO; JULIANA PALMA

Direct mixed-quantum/classical computations of k(T ). An analysis of the use of different coordinate systems

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2011 vol. 111 p. 1773 - 1783

ESTEBAN CLAVERO; JULIANA PALMA

A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T ) using the flux-flux correlation function formalism

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2011 vol. 513 p. 139 - 144

JULIANA PALMA

Rate constants calculation with a simple mixed quantum/classical implementation of the flux-flux correlation function method

JOURNAL OF CHEMICAL PHYSICS; Año: 2009 vol. 130 p. 124119 - 124126

GUSTAVO PIERDOMINICI-SOTTILE; JULIANA PALMA

Evaluation of the kinetic isotope effect in methylamine dehydrogenase using the wave function propagation approach

CHEMICAL PHYSICS; Lugar: Amsterdam; Año: 2009 vol. 363 p. 59 - 64

GUSTAVO PIERDOMINICI-SOTTILE; MARCELO A. MARTÍ; JULIANA PALMA

The role of residue Thr122 of Methylamine Dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2008 vol. 456 p. 243 - 246

GUSTAVO PIERDOMINICI-SOTTILE; JULIÁN ECHAVE; JULIANA PALMA

Molecular dynamics study of the active site of Methylamine Dehydrogenase

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2006 vol. 110 p. 11592 - 11599

GUSTAVO PIERDOMINICI-SOTTILE; JULIÁN ECHAVE; JULIANA PALMA

Quantum study on the structure of the active site of Methylamine Dehydrogenase

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2005 vol. 105 p. 937 - 945

JULIANA PALMA; JULIÁN ECHAVE; DAVID C. CLARY

Reduced dimensionality rate constants for CH4+H->CH3+H2 calculated with the RD-CTS and RD-GTS methods

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2002 vol. 106 p. 8256 - 8260

JULIANA PALMA; JULIÁN ECHAVE; DAVID C. CLARY

The effect of the symmetric and asymmetric stretching vibrations on the CH3D+O(3P) => CH3+OH reaction

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2002 vol. 363 p. 529 - 533

JULIANA PALMA; DAVID C. CLARY

Improving reduced dimensionality quantum reaction dynamics with a generalized transition state.Application to CH4+O(3P)

JOURNAL OF CHEMICAL PHYSICS; Año: 2001 vol. 115 p. 2188 - 2197

SERGEI K POGREBNYA; JULIANA PALMA; DAVID C. CLARY; JULIÁN ECHAVE

Quantum scattering and quasi-classical trajectory calculations for the H2 + OH -> H2O + H reaction on a new potential surface

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2000 vol. 2 p. 693 - 700

JULIANA PALMA; DAVID C. CLARY

A Quantum Model Hamiltonian to Treat Reactions of the Type X + YCZ3 ->XY + CZ3. Application to O(3P) + CH4 -> OH + CH3

JOURNAL OF CHEMICAL PHYSICS; Año: 2000 vol. 112 p. 1859 - 1867

JOSÉ CAMPOS MARTÍNEZ; ESTELA CARMONA-NOVILLO; JULIÁN ECHAVE; MARTA I HERNÁNDEZ; JULIANA PALMA

Quasi-classical rate constants for the inelastic process O2(vi >>1) + O2 => O2(vf) + O2

MOLECULAR PHYSICS; Año: 2000 vol. 98 p. 1729 - 1735

JULIANA PALMA; DAVID C. CLARY

The effect of the symmetric and asymmetric stretching vibrations of CH4 in the O(3P) + CH4 => OH + CH3 reaction

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2000 vol. 2 p. 4105 - 4114

JOSÉ CAMPOS MARTÍNEZ; ESTELA CARMONA-NOVILLO; JULIÁN ECHAVE; MARTA I HERNÁNDEZ; RAMÓN HERNÁNDEZ-LAMONEDA; JULIANA PALMA

Jump in depletion rates of highly excited O2: reaction or enhanced vibrational relaxation?

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 1998 vol. 289 p. 150 - 155

JOSÉ CAMPOS MARTÍNEZ; ESTELA CARMONA-NOVILLO; JULIÁN ECHAVE; MARTA I HERNÁNDEZ; RAMÓN HERNÁNDEZ-LAMONEDA; JULIANA PALMA

Jump in depletion rates of highly excited O : reaction or 2

CHEMICAL PHYSICS LETTERS; Año: 1998 vol. 289 p. 150 - 155

DAVID C. CLARY; JULIANA PALMA

Quantum dynamics of the Walden inversion reaction Cl(-) + CH3Cl => ClCH3 + Cl(-)

JOURNAL OF CHEMICAL PHYSICS; Año: 1997 vol. 106 p. 575 - 583

JULIANA PALMA; JULIÁN ECHAVE; DAVID C. CLARY

Quasiclassical Trajectory Study of the Reaction H2+OH->H2O+H. Comparison With Quantum Results

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I; Año: 1997 vol. 93 p. 841 - 846

JULIANA PALMA; JULIÁN ECHAVE

An analytical Fourier transform method for semiclassical quantization

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 1997 vol. 270 p. 206 - 210

DAVID C. CLARY; JULIANA PALMA

Quantum dynamics of the Walden inversion reaction Cl+CH3Cl->ClCH3+Cl

JOURNAL OF CHEMICAL PHYSICS; Año: 1997 vol. 106 p. 575 - 583

JULIANA PALMA; JULIÁN ECHAVE

The planar reaction OH+H2 =>H2O+H

JOURNAL OF CHEMICAL PHYSICS; Año: 1996 vol. 104 p. 2841 - 2846