E. Coitiño

发表

Homology modeling of T. cruzi and L. major NADH-dependent fumarate reductases: ligand docking, molecular dynamics validation, and insights on their binding modes.

A. Merlino, M. Vieites, D. Gambino, 2014, Journal of molecular graphics & modelling.

Expanding the family of heteroleptic oxidovanadium(IV) compounds with salicylaldehyde semicarbazones and polypyridyl ligands showing anti-Trypanosoma cruzi activity.

A. Merlino, M. Vieites, D. Gambino, 2015, Journal of inorganic biochemistry.

Importance of water in aldol condensation reactions of acetaldehyde

J. Tomasi, E. Coitiño, O. Ventura, 1994 .

Dismantling and rebuilding the trisulfide cofactor demonstrates its essential role in human sulfide quinone oxidoreductase

R. Banerjee, U. Cho, S. Moon, 2020, bioRxiv.

High‐level ab initio prediction of the structure and infrared spectra of formaldehyde–water radical‐cation complexes

E. Coitiño, A. Pereira, O. Ventura, 1995 .

Aromatic amine N-oxide organometallic compounds: searching for prospective agents against infectious diseases.

F. Pavan, A. Merlino, D. Gambino, 2015, Dalton transactions.

Ab initio study of the structure of radical cations derived from H-bonded complexes: A comparison between [H2CO · H2O]+· and [H2CO · HF]+·

E. Coitiño, A. Pereira, O. Ventura, 1994 .

How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points

D. Truhlar, Y. Chuang, E. Coitiño, 2000 .

Density Functional Theory Characterization and Descriptive Analysis of Cisplatin and Related Compounds

Pablo D. Dans, Elena Laura Coitiño, P. Dans, 2009, J. Chem. Inf. Model..

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations.

A. Crespo, D. Estrin, P. Dans, 2008, Journal of chemical theory and computation.

Nitrogen dioxide solubility and permeation in lipid membranes.

A. Denicola, S. Signorelli, M. Möller, 2011, Archives of biochemistry and biophysics.

Theoretical studies of hydrogen-bonded complexes using semiempirical methods

E. Coitiño, M. Paulino, O. Ventura, 1990 .

Deconstructing the catalytic efficiency of peroxiredoxin-5 peroxidatic cysteine.

B. Knoops, G. Ferrer-Sueta, A. Clippe, 2014, Biochemistry.

Molecular mechanisms for the reaction between (˙)OH radicals and proline: insights on the role as reactive oxygen species scavenger in plant stress.

O. Borsani, S. Signorelli, J. Monza, 2014, The journal of physical chemistry. B.

Ab initio study of the structure and reactivity of H2CO.cntdot.H2O.bul.+ and related radical cations

J. Bertrán, A. Lledós, E. Coitiño, 1993 .

Reaction of Hydrogen Sulfide with Disulfide and Sulfenic Acid to Form the Strongly Nucleophilic Persulfide*♦

G. Ferrer-Sueta, B. Alvarez, E. Coitiño, 2015, The Journal of Biological Chemistry.

Increasing complexity models for describing the generation of substrate radicals at the active site of ethanolamine ammonia-lyase/B12

S. Signorelli, E. Coitiño, J. Bonanata, 2011 .

Functional Characterization of Two Mutations Located in the Ligand Binding Domain in the SF 1

E. Coitiño, Ramírez, Costanzo, 2015 .

Analysis of the gas‐phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H2O

J. Bertrán, A. Lledós, E. Coitiño, 1992 .

On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation

Jacopo Tomasi, Roberto Cammi, Elena Laura Coitiño, 1995, J. Comput. Chem..

Comparison of semiempirical and bsse corrected møller-plesset ab initio calculations on the direct addition of water to formaldehyde

A. Lledós, E. Coitiño, O. Ventura, 1990 .

Comparative ab initio and semi-empirical study of hydrogen bonded complexes of NH3 and H2O

Oscar N. Ventura, E. Coitiño, Elena L. Coitiño, 1992 .

VHL-P138R and VHL-L163R Novel Variants: Mechanisms of VHL Pathogenicity Involving HIF-Dependent and HIF-Independent Actions

E. Jonasch, Xian-de Liu, E. Coitiño, 2022, Frontiers in Endocrinology.

Theoretical assessment of the photosensitization mechanisms of porphyrin–ruthenium(II) complexes for the formation of reactive oxygen species

Andy Mella, E. Coitiño, G. Cárdenas-Jirón, 2014 .

Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study

E. Coitiño, J. Bonanata, 2019, Journal of Molecular Modeling.

Connecting Proline and γ-Aminobutyric Acid in Stressed Plants through Non-Enzymatic Reactions

O. Borsani, P. Dans, S. Signorelli, 2015, PloS one.

A FABP4-PPARγ signaling axis regulates human monocyte responses to electrophilic fatty acid nitroalkenes

B. Freeman, H. Rubbo, G. R. Franchini, 2019, Redox biology.

Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4

Donald G. Truhlar, Orlando Roberto-Neto, D. Truhlar, 1998 .

Density functional study of isomerization of fluoro‐ and chloroformaldehyde radical cations

E. Coitiño, M. Kieninger, O. Ventura, 1996, Journal of computational chemistry.

The Chemical Basis of Thiol Addition to Nitro-conjugated Linoleic Acid, a Protective Cell-signaling Lipid*♦

L. Turell, M. Möller, Dario A. Vitturi, 2016, The Journal of Biological Chemistry.

AM1 study of hydrogen bonded complexes of water

E. Coitiño, O. Ventura, Augustí Lledós, 1989 .

Molecular mechanisms for the reaction between (˙)OH radicals and proline: insights on the role as reactive oxygen species scavenger in plant stress.

O. Borsani, S. Signorelli, J. Monza, 2014, The journal of physical chemistry. B.

K. Morokuma, D. Truhlar, E. Coitiño, 1996 .

Isomerization of the formaldehyde radical cation and the failure of MP2

E. Coitiño, O. Ventura, 1993 .

Solvent effects on the internal rotation of neutral and protonated glyoxal

J. Tomasi, E. Coitiño, 1996 .