CV D. Gauto

I am a chemist (2009) from the school of Sciences, Buenos Aires University Argentina.

I obtained a Ph.D. in computational biology (2013) from the same university (UBA, Argentina) where we have explored protein carbohydrate binding proteins (lectins) by molecular dynamics simulations (MDs) and developed new methods for carbohydrate-protein docking.

My activities as a postdoctoral research started in 2014  (Institute of Molecular and Cell Biology of Rosario –IBR-, Rosario, Argentina) in the team of Dr. Rodolfo Rasia where we  were interested on study disordered proteins by solution NMR, computational and biophysical methods.  I moved to France afterward, to work with Dr. Paul Schanda at the Institut de biologie structural –IBS- to get insights on protein dynamics at atomistic level by solid state NMR. We also elucidated new methods for protein structure determination on big assemblies combining NMR and CryoEM. In 2018, I joined to the Gaël De Paëpe team (CEA, Grenoble, France) to perform NMR under cryogenic temperatures and DNP conditions where we developed methods for selectively study the carbohydrate binding site on lectins by MAS-ssNMR DNP. Finally, in 2020 I started a postdoctoral position shared between our industrial partners (SERVIER) and CNRS. Our goal was to develop methods for protein-ligand structure determination combining different sources of experimental data (mainly from NMR) and computational simulations.

From 2020, I am a CNRS research assistant scientist at the Institut de Chimie des Substances Naturelles (ICSN), Gif-sur-Yvette, France where I am studying protein nano-compartments under an integrative structural biology approach.

Our interest rely on understand the molecular basis at atomistic level on protein cages and their encapsulated enzymes because the protein cages are fascinating architectural motif spread in the nature that provide alternative routes of cellular compartmentalization and enzymes encapsulations. In this sense, also they open a broad range of applications in the field of the biotechnology, chemistry and health.

In addition, we are also interested in developed new methods in the frontier between the NMR/computation for protein-ligand structure elucidation.

An integrative structural biology strategy, combining computational biology, solid state NMR,  biochemistry, biophysical and EM experiments it is follow.


  • Catherine CHAN (biologie/chimie L2 à Paris-Saclay)
  • Lucas KHOURY (biologie/chimie M1 à Paris-Saclay)
  • Seamoon DEB (biologie/chimie M2 à Paris-Saclay)
  • Samy AMIRI (biologie/Chimie M2 à Univeriste de Lille)


  •  Milla UGON (biologie/chimie L2 à Paris-Saclay)
  •  Louis MEURET (L3 Science de la Vie à Versailles)
  • Casilda HITIER (stage fin étude, Diplôme d’ingénieur en Biotech, Sup’Biotech à Paris)
  1. Aromatic ring flips in differently packed ubiquitin protein crystals from MAS NMR and MD. Gauto D., Lebedenko O., Becker L., Ayala I., Lichtenecker R., Skrynnikov N., Schanda P. Journal of structural biology: X, 2023.
  2. Functional control of a 0.5 MDa TET aminopeptidase by a flexible loop revealed by MAS NMR . Gauto D., et al. and Schanda P. , Nat. Comm., 2022.
  3. Targeted DNP for biomolecular solid-state NMR. Gauto D., et al. and Hediger S., De Paëpe G. Chemical Science, 2021.
  4. Integrated NMR and cryo-EM atomic-resolution structure determination of a half-megadalton enzyme complex. Gauto D. et al. and Schanda Paul, Boisbouvier J. Nature Communications, 2019.
  5. Aromatic Ring Dynamics, Thermal Activation and Transient Conformations of a 468 kDa Enzyme by Specific 1H-13C Labelling and Fast Magic-Angle Spinning. Gauto et al. and Schanda P. JACS, 2019
  6. Solvent structure improves docking prediction in lectin-carbohydrate complexes. Gauto et al. and Marti M. Glycobiology, 2013.

Full publication list:


-Missionnaires invités 2023. Université Paris-Saclay


– L3 internship from Living Machines @ Work (in collaboration with Dr. GUILLOU  Catherine) for the L3 stage of Louis Meuret

– Dr. Hugo FRAGA (Porto University, Portugal), Biochemistry on Proteases,

– Dr. Catherine GUILLOU (ICSN, France), Medicinal Chemistry,

– Dr. Leandro TABARES (I2BC, CEA, France), High-Field EPR,

– Dr. Sebastien VIDAL (ICSN, France), Glycochemistry,

– Dr. Tanguy SAGET (ICSN, France), Organic synthesis,

– Dr. Philippe DAUBAN (ICSN, France), Organic synthesis,

– Dr. Nathalie MASSON (Servier, Paris, France), NMR

– Dr. François BONTEMS (ICSN and Pasteur Institute, France), Electron Microscopy and NMR,

– Dr. Marcelo MARTI (UBA, Argentina), Computational methods on Drug Design

– Dr. Carlos MODENUTTI (UBA, Argentina), Computational methods on Drug Design

– Dr. Lucia ALVAREZ (EMBL, Heidelberg, Germany), protein engineering on RNA-binding proteins

– Dr. Marisela VELEZ (ICP-CSIC, Madrid, Spain), Surface Biofunctionalization, QCM

Teaching activities:
2022: Co-organizer M2 NMR course, Paris-Saclay
2014: Teaching assistant supervisor, School of Sciences, Buenos Aires University
2005-2013: Teaching assistant at School of Sciences, Buenos Aires University

CNRS Research Associate CRCN
(ORCID, Scopus)


1, avenue de la Terrasse

91190 Gif-sur-Yvette France

+33 1 69 82 37 64