Mariona Sodupe

发表

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N‐formyl‐glycine amide and N‐formyl‐alanine amide radical cations

Adrià Gil, Mariona Sodupe, Juan Bertran, 2009, J. Comput. Chem..

Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations

Nadia Balucani, Albert Rimola, Pierre Mignon, 2020, ICCSA.

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

Albert Rimola, Mariona Sodupe, Cristina Rodríguez-Rodríguez, 2011, J. Comput. Aided Mol. Des..

First-Principles Modeling of Protein/Surface Interactions. Polyglycine Secondary Structure Adsorption on the TiO2 (101) Anatase Surface Adopting a Full Periodic Approach

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2021, J. Chem. Inf. Model..

In silico study of the interstellar prebiotic formation and delivery of glycine

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2011 .

Electron hole formation in acidic zeolite catalysts.

Joachim Sauer, Marek Sierka, Mariona Sodupe, 2004, The Journal of chemical physics.

Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR

Piero Ugliengo, Mariona Sodupe, Giuseppe Spoto, 2004 .

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2010, Physical chemistry chemical physics : PCCP.

Single versus Double Proton-Transfer Reactions in Watson−Crick Base Pair Radical Cations. A Theoretical Study

Mariona Sodupe, Luis Rodríguez-Santiago, J. Bertrán, 1998 .

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments.

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2013, Chemical reviews.

Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions

Charles W. Bauschlicher, Harry Partridge, Mariona Sodupe, 1991 .

Theoretical Study of M+−CO2and OM+CO Systems for First Transition Row Metal Atoms

Charles W. Bauschlicher, Mariona Sodupe, C. Bauschlicher, 1997 .

Ground and low-lying states of Cu2+-H2O. A difficult case for density functional methods

Albert Rimola, Miquel Solà, Jordi Poater, 2004 .

Cation-π interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and his amino acids in the gas phase. Insights from first-principles calculations

Albert Rimola, Mariona Sodupe, Luis Rodríguez-Santiago, 2006 .

Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis

Mariona Sodupe, Sílvia Simon, Joan Bertran, 2004 .

Determination of the structure and bond energies of NiO2 and CuO2

Charles W. Bauschlicher, Harry Partridge, Mariona Sodupe, 1993 .

Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2009 .

Small molecule inhibits α-synuclein aggregation, disrupts amyloid fibrils, and prevents degeneration of dopaminergic neurons

Salvador Ventura, Susanna Navarro, Ernest Giralt, 2018, Proceedings of the National Academy of Sciences.

Hydrogen Atom or Proton Transfer in Neutral and Single Positive Ions of Salicylic Acid and Related Compounds

Mariona Sodupe, Luis Rodríguez-Santiago, J. Bertrán, 1999 .

COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2012 .

A Theoretical Study of the Endo/Exo Selectivity of the Diels−Alder Reaction between Cyclopropene and Butadiene

J. J. Dannenberg, Mariona Sodupe, M. Sodupe, 1997 .

A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes

Mariona Sodupe, M. Sodupe, J. Bertran, 2004 .

Three dimensional models of Cu(2+)-Aβ(1-16) complexes from computational approaches.

Jean-Didier Maréchal, Mariona Sodupe, Luis Rodríguez-Santiago, 2011, Journal of the American Chemical Society.