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.
Please contact either Prof. M. Reggelin or PD Dr. S. Immel.
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