ConArch+: Configurational and Conformational Architect
ConArch+ is a fast command-line driven 64-bit tool for RDC analysis. In combination with distance geometry (DG) geometric constraints from the constitution together with experimental restraints including RDCs the program automatically generates structures fulfilling these boundary conditions with concomitant establishment of the relative configuration by calculation of the relevant chiral volumes. Contrasting alternative methods, in this approach the relative configuration found is a direct consequence of the experimental restraints. It is not a verification or falsification of a predefined structure (from DFT calculations or whatsoever), thus avoiding the tedious and time consuming 2n-1 configurational and the – even worse – conformational problem. At no stage of the assignment a force field is involved.
For non-profit institutions the source code of ConArch+ together with the necessary DG modules is available free of charge from the authors. For commercial users a separate website* describing modes of usage will be available soon.
Please contact either Prof. M. Reggelin or PD Dr. S. Immel.
S. Immel, M. Köck, M. Reggelin, “Configurational analysis by residual dipolar couplings: A critical assessment of diastereomeric differentiabilities”, Chirality 2019, 31, 384-400. DOI: 10.1002/chir.23065
S. Immel, M. Köck, M. Reggelin, “Configurational Analysis by Residual Dipolar Coupling Driven Floating Chirality Distance Geometry Calculations”, Chem. Eur. J. 2018, 24, 13918-13930. DOI: 10.1002/chem.201802800
M. Reller, S. Wesp, M. R. M. Koos, M. Reggelin, B. Luy, “Biphasic Liquid Crystal and the Simultaneous Measurement of Isotropic and Anisotropic Parameters by Spatially Resolved NMR Spectroscopy”, Chem. Eur. J. 2017, 23, 13351-13359. DOI: 10.1002/chem.201702126
N.-C. Meyer, A. Krupp, V. Schmidts, C. M. Thiele, M. Reggelin, “Polyacetylenes as Enantiodifferentiating Alignment Media”, Angew. Chem. Int. Ed. 2012, 51, 8334-8338. DOI: 10.1002/anie.201201891
D. F. Mierke, M. Reggelin, “Simultaneous Determination of Conformation and Configuration Using Distance Geometry”, J. Org. Chem. 1992, 57, 6365-6367. DOI: 10.1021/jo00049a062
R. M. Scheek, W. F. van Gunsteren, R. Kaptein, in Methods Enzymol., Vol. 177 (Eds.: J. O. Norman, L. J. Thomas), Academic Press, 1989, pp. 204-218.
Distance bounds driven dynamics (DDD): R. Kaptein, R. Boelens, R. M. Scheek, W. F. Van Gunsteren, “Protein structures from NMR”, Biochemistry 1988, 27, 5389-5395. DOI: 10.1021/bi00415a001
*This site will be provided by “Wirkungswerk” – Werbeagentur Mannheim.