Carsten Baldauf

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

Markus Schneider, Volker Blum, Matti Ropo, 2015, Scientific Data.

Balancing selectivity vs stability using molecular dynamics and umbrella sampling

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, Journal of Cheminformatics.

Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose.

Markus Schneider, Adriana Supady, Teresa Ingram, 2016, Journal of chemical theory and computation.

An unusual interstrand H-bond stabilizes the heteroassembly of helical αβγ-chimeras with natural peptides.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS chemical biology.

β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils.

Gerhard Wolber, Jérémie Mortier, Beate Koksch, 2014, ACS Medicinal Chemistry Letters.

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.

Mariana Rossi, Matthias Scheffler, Volker Blum, 2015, Physical chemistry chemical physics : PCCP.

Energy/structure database of all proteinogenic amino acids and dipeptides without and with divalent cations

Volker Blum, Matti Ropo, V. Blum, 2015 .

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.

Adam Pecina, Martin Lepšík, Jindřich Fanfrlík, 2016, Chemical communications.

von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps

Camilo Aponte-Santamaría, Volker Huck, Christian Gorzelanny, 2014, Arteriosclerosis, thrombosis, and vascular biology.