Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Peter Monecke"'
Autor:
Andrea Angelini, Luca Codutti, Teresa Carlomagno, Justyna Sikorska, Rebeca Saez-Ameneiro, Bettina Elshorst, Lars Skjærven, Peter Monecke
Publikováno v:
MedChemComm. 6:1501-1507
Structure-based drug design (SBDD) relies on the availability of high-quality structures that describe protein–ligand interactions. INPHARMA is an NMR-based method that allows the determination of ligand binding poses to accuracy higher than 2 A. I
Publikováno v:
Journal of Medicinal Chemistry. 56:4656-4670
A novel procedure (CROSS: Computational Rescaffolding and Optimization using Synthetic Schemes) for in silico rescaffolding and side-chain optimization is reported with explicit consideration of the route of synthesis and availability of compatible c
Autor:
Teresa Carlomagno, Peter Monecke, Dorota Latek, Andrea Angelini, Luca Codutti, Manuela Grimaldi, Matthias K. Dreyer, Lars Skjærven
Publikováno v:
Journal of the American Chemical Society. 135:5819-5827
A key component to success in structure-based drug design is reliable information on protein-ligand interactions. Recent development in NMR techniques has accelerated this process by overcoming some of the limitations of X-ray crystallography and com
Publikováno v:
Journal of Biomolecular Nmr
Journal of Biomolecular NMR
Journal of Biomolecular NMR
Low-affinity ligands can be efficiently optimized into high-affinity drug leads by structure based drug design when atomic-resolution structural information on the protein/ligand complexes is available. In this work we show that the use of a few, eas
Autor:
Bettina Elshorst, Gerhard Hessler, Alexander Schiffer, Isabelle Krimm, Thomas Langer, Donghan Lee, Stefan Bartoschek, Adam Mazur, Peter Monecke, Christian Griesinger, Jens Pilger, Herman Schreuder, K-Ulrich Wendt, Stefan Becker, Melanie Wegstroth
Publikováno v:
Angewandte Chemie
Angewandte Chemie, Wiley-VCH Verlag, 2015, 54 (22), pp.6511-6515. ⟨10.1002/anie.201500671⟩
Angewandte Chemie International Edition
Angewandte Chemie, Wiley-VCH Verlag, 2015, 54 (22), pp.6511-6515. ⟨10.1002/anie.201500671⟩
Angewandte Chemie International Edition
We thank Sandra Schimanski-Breves and Alexander Liesum for crystallization, Dirk Bossemeyer and Michael Gassel for protein production of PKA.; International audience; Structure-based drug design (SBDD) is a powerful and widely used approach to optimi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a4722c0ab9ba3f3847d29d0db92064d
https://hal.archives-ouvertes.fr/hal-01165216
https://hal.archives-ouvertes.fr/hal-01165216
Publikováno v:
Biophysical Journal. 90:841-850
The question as to how many tightly or weakly bound water molecules are located in interfaces between protein-protein complex constituents is addressed from a phase equilibrium point of view by developing a theory in the canonical ensemble. A fast me
Publikováno v:
Journal of Molecular Modeling. 4:395-404
Quantum chemical and molecular dynamics investigations have been performed on model systems for Candida rugosa lipase (CRL) to study mechanistic and conformational features of the catalytic hydrolysis. Based on X-ray data, a simplified model of the C
Publikováno v:
Polymer. 38:5389-5395
2-Methyl-1-(2-phenyl-2-propenyloxy)-pyridinium hexafluoroantimonate ( III ) and hexafluorophosphate ( IV ) were synthesized. Their capability to act as initiator or coinitiator for the cationic polymerization of oxiranes and vinyl ethers was examined
Publikováno v:
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p O20 (2012)
Journal of Cheminformatics
Journal of Cheminformatics
In pharmaceutical industry ligand based approaches like scaffold hopping, scaffold decoration and me-too approaches, are used to generate lead structures in discovery projects. We use several tools to generate novel lead structures, such as BROOD [1]
Autor:
Alexander Schiffer, Julien Orts, Marcel Reese, Jennifer Tuma, K. Ulrich Wendt, Peter Monecke, Teresa Carlomagno, Christian Griesinger, Stefan Bartoschek, S. Kaspar Grimm
Publikováno v:
Angewandte Chemie (International ed. in English). 47(40)