Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Martin Stöhr, Troy Van Voorhis and Alexandre Tkatchenko

Chem. Soc. Rev., 2019, 48, 4118
DOI: 10.1039/C9CS00060G

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT

Franziska Schubert, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, Mario Salwiczek, Beate Koksch, Matthias Scheffler and Volker Blum

Phys. Chem. Chem. Phys., 2015, 17, 7373
DOI: 10.1039/C4CP05541A

Combining ultra-high resolution ion mobility spectrometry with cryogenic IR spectroscopy for the study of biomolecular ions

Stephan Warnke, Ahmed Ben Faleh, Robert P. Pellegrinelli, Natalia Yalovenko and Thomas R. Rizzo

Faraday Discuss., 2019, 217, 114
DOI: 10.1039/C8FD00180D

Controllable hierarchical self-assembly: systematic study forming metallosupramolecular frameworks on the basis of helical beta-oligoamides

Norton G. West, Sarah E. Bamford, Paul J. Pigram, Jisheng Pan, Dong-Chen Qi and Adam Mechler

Mater. Horiz., 2023, 10, 5584
DOI: 10.1039/D3MH01327H

Investigations on isolated peptides by combined IR/UV spectroscopy in a molecular beam – structure, aggregation, solvation and molecular recognition

Kirsten Schwing and Markus Gerhards

International Reviews in Physical Chemistry, 2016, 35, 569
DOI: 10.1080/0144235X.2016.1229331

Fundamentals of ion mobility spectrometry

Valérie Gabelica and Erik Marklund

Current Opinion in Chemical Biology, 2018, 42, 51
DOI: 10.1016/j.cbpa.2017.10.022

Conformations of Prolyl–Peptide Bonds in the Bradykinin 1–5 Fragment in Solution and in the Gas Phase

Liudmila Voronina, Antoine Masson, Michael Kamrath, Franziska Schubert, David Clemmer, Carsten Baldauf and Thomas Rizzo

J. Am. Chem. Soc., 2016, 138, 9224
DOI: 10.1021/jacs.6b04550

Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead

M. Ropo, V. Blum and C. Baldauf

Sci Rep, 2016, 6
DOI: 10.1038/srep35772

Mapping and classifying molecules from a high-throughput structural database

Sandip De, Felix Musil, Teresa Ingram, Carsten Baldauf and Michele Ceriotti

J Cheminform, 2017, 9
DOI: 10.1186/s13321-017-0192-4

About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

Adriana Supady, Stefan Hecht and Carsten Baldauf

Org. Lett., 2017, 19, 4199
DOI: 10.1021/acs.orglett.7b01782

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

Markus Schneider, Chiara Masellis, Thomas Rizzo and Carsten Baldauf

J. Phys. Chem. A, 2017, 121, 6838
DOI: 10.1021/acs.jpca.7b06431

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

Matti Ropo, Markus Schneider, Carsten Baldauf and Volker Blum

Sci Data, 2016, 3
DOI: 10.1038/sdata.2016.9

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

Carsten Baldauf and Mariana Rossi

J. Phys.: Condens. Matter, 2015, 27, 493002
DOI: 10.1088/0953-8984/27/49/493002

A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Tapta Kanchan Roy, Natalia S. Nagornova, Oleg V. Boyarkin and R. Benny Gerber

J. Phys. Chem. A, 2017, 121, 9401
DOI: 10.1021/acs.jpca.7b10357