2023
|
| Sourav Ray, Konstantin Fackeldey, Christoph Stein, Marcus Weber |
Coarse Grained MD Simulations of Opioid interactions with the µ-opioid receptor and the surrounding lipid membrane
|
Biophysica, 3(2), pp. 263-275, 2023 |
BibTeX
DOI
|
| Arne Thies, Vikram Sunkara, Sourav Ray, Hanna Wulkow, M. Özgür Celik, Fatih Yergöz, Christof Schütte, Christoph Stein, Marcus Weber, Stefanie Winkelmann |
Modelling altered signalling of G-protein coupled receptors in inflamed environment to advance drug design
|
Scientific Reports, 13(607), 2023 |
BibTeX
DOI
|
| Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte |
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists
|
Journal of Cheminformatics, Vol.15, 2023 |
BibTeX
DOI
|
2022
|
| Anup K. Prasad, Chandni Tiwari, Sourav Ray, Stephanie Holden, David A. Armstrong, K. Johan Rosengren, Alison Rodger, Ajay S. Panwar, Lisandra L. Martin |
Secondary Structure Transitions for a Family of Amyloidogenic, Antimircobial Uperin 3 Peptides in Contact with Sodium Dodecyl Sulfate
|
ChemPlusChem, Vol.87, p. e202100408, 2022 |
BibTeX
DOI
|
2021
|
| Sourav Ray, Arne Thies, Vikram Sunkara, Hanna Wulkow, Özgür Celik, Fatih Yergöz, Christof Schütte, Christoph Stein, Marcus Weber, Stefanie Winkelmann |
Modelling altered signalling of G-protein coupled receptors in inflamed environment to advance drug design
|
ZIB-Report 21-19 |
PDF
BibTeX
URN
|
2020
|
| Sourav Ray, Vikram Sunkara, Christof Schütte, Marcus Weber |
How to calculate pH-dependent binding rates for receptor-ligand systems based on thermodynamic simulations with different binding motifs
|
Molecular Simulation, 46(18), pp. 1443-1452, 2020 (preprint available as ZIB-Report 20-18) |
PDF (ZIB-Report)
BibTeX
DOI
|
| Robert Julian Rabben, Sourav Ray, Marcus Weber |
ISOKANN: Invariant subspaces of Koopman operators learned by a neural network
|
The Journal of Chemical Physics, 153(11), p. 114109, 2020 |
BibTeX
DOI
|
zib.de