PADILLA FRANZOTTI, CARLA LUCIANA; PALOPOLI, NICOLAS; PALMA, JULIANA; PIERDOMINICI-SOTTILE, GUSTAVO

Structural and dynamical characterization of pRb, LTSV40 and the pRb-LTSV40 complex suggests a common mechanism for pRb inactivation

Frontiers in Chemical Biology; Año: 2025 vol. 4

G. PIERDOMINICI-SOTTILE; 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; Año: 2024 vol. 33

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 vol. 9 p. 20488 - 20501

G. PIERDOMINICI-SOTTILE,; PALMA, JULIANA

Análisis de componentes principales: una herramienta para dilucidar los movimientos esenciales de las biomoléculas

Divulgatio; Año: 2024 vol. 8 p. 71 - 109

PALMA, JULIANA; PIERDOMINICI SOTTILE, GUSTAVO

Dinámica Molecular de Biomoléculas

Divulgatio. Perfiles académicos de posgrado; Año: 2023 vol. 7 p. 63 - 99

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

JULIANA PALMA; GUSTAVO PIERDOMINICI-SOTTILE

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

Chemphyschem; Lugar: Weinheim; 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 vol. 125 p. 3045 - 3056

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

Ion Selectivity in P2X Receptors: A Comparison between hP2X3 and zfP2X4

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2021 vol. 125 p. 13385 - 13393

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

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; Año: 2019

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

PIERDOMINICI-SOTTILE, GUSTAVO; COSSIO-PÉREZ, RODRIGO; DA FONSECA, ISABEL; KIZJAKINA, KARINA; TANNER, JOHN J; SOBRADO, PABLO

Steric control of the rate-limiting step of UDP-galactopyranose mutase

BIOCHEMISTRY; Lugar: Washington; Año: 2018 vol. 57 p. 3713 - 3721

JUAN BLANCO; CHAD HOPKINS; GUSTAVO PIERDOMINICI SOTTILE; MARIANO GONZALEZ LEBRERO; ADRIAN ROITBERG; MARCELO MARTÍ

Theoretical Insights into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2017 vol. 121 p. 471 - 478

RODRIGO PEREZ COSSIO; JULIANA PALMA; G. PIERDOMINICI-SOTTILE

Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2017

ONDALSE D.; KORMULU S.; A. ROITBERG; GUSTAVO PIERDOMINICI SOTTILE; TRETIAK S.; FERNANDEZ ALBERTI S.; KLEIMANN V.

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2016

GUSTAVO PIERDOMINICI SOTTILE; LUCIANO MOFFATT; JULIANA PALMA

The dynamic behavior of the P2X ion channel in the closed conformation

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

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; JULIANA PALMA; ADRIAN 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

GUSTAVO PIERDOMINICI SOTTILE; RODRIGO PEREZ COSSIO; JOHAN F. GALINDO CRUZ; JULIANA PALMA

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

PLOS ONE; Lugar: San Francisco; Año: 2014 vol. 10

JUAN A. BUEREN-CALABUIG; GUSTAVO PIERDOMINICI SOTTILE; ADRIAN ROITBERG

Unraveling the Differences of the Hydrolytic Activity of Trypanosoma Cruzi Trans-Sialidase and Trypanosoma Rangeli Sialidase: A QM/MM Modeling Study

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2014 vol. 118 p. 5807 - 5816

GUSTAVO PIERDOMINICI SOTTILE; NICOLE HORESNTEIN; ADRIAN ROITBERG

Free energy study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. From the Michaelis complex to the covalent intermediate

BIOCHEMISTRY; Año: 2011 vol. 50 p. 10150 - 10158

G. PIERDOMINICI-SOTTILE; A. ROITBERG

Proton transfer facilitated by ligand binding. An energetic analysis of the Catalytic Mechanism of Trypanosoma cruzi trans-Sialidase

BIOCHEMISTRY; Año: 2010

GUSTAVO PIERDOMINICI-SOTTILE, JULIANA PALMA

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

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

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

The role of residue Thr122 of methylamine dehydrogenase on the proton 3 transfer from the iminoquinone intermediate to residue Asp76

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

GUSTAVO PIERDOMINICI-SOTTILE, JULIA´N ECHAVE, AND JULIANA PALMA

Molecular Dynamics Study of the Active Site of Methylamine Dehydrogenase

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

GUSTAVO PIERDOMINICI-SOTTILE, JULIAN 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