Publications de Carsten Baldauf

Shared metadata for data-centric materials science

Giovanni Pizzi, Ronald Earle Miller, Gian-Marco Rignanese, Carsten Baldauf, Matthias Scheffler, Tristan Bereau

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data prin ...

Nature Portfolio2023

The Structure of the Protonated Serine Octamer

Ursula Röthlisberger, Thomas Rizzo, Stephan Warnke, Marta Andreia Da Silva Perez, Valeriu Scutelnic, Aurelien Stephen Arnaud Gregor, Carsten Baldauf

The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretica ...

2018

Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase

Thomas Rizzo, Markus Schneider, Chiara Masellis, Carsten Baldauf

We investigate the peptide AcPheAla(5)Lyar(+), a model system for studying helix formation in the gas phase, in order to fully understand the forces that stabilize the helical structure. In particular, we address the question of whether the local fixation ...

2017

Mapping and classifying molecules from a high-throughput structural database

Michele Ceriotti, Félix Benedito Clément Musil, Sandip De, Teresa Ingram, Carsten Baldauf

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational search ...

Biomed Central Ltd2017

Conformations of prolyl-peptide bonds in the bradykinin 1-5 fragment in solution and in the gas phase

Thomas Rizzo, Antoine Louis Claude Masson, Michael Zachary Kamrath, Liudmila Voronina, Carsten Baldauf

The dynamic nature of intrinsically disordered peptides makes them a challenge to characterize by solution-phase techniques. In order to gain insight into the relation between the disordered state and the environment, we explore the conformational space of ...

Amer Chemical Soc2016