MonteCarbo: A software to generate and dock multifunctionalized ring molecules

MonteCarbo is an open‐source software to construct simple 5‐, 6‐, and 7‐membered ring multifunctionalized monosaccharides and nucleobases and dock them into the active site of carbohydrate‐active enzymes. The core bash script executes simple orders to generate the Z‐matrix of the neutral molecule of interest. After that, a Fortran90 code based on a pseudo‐random number generator (Monte Carlo method) is executed to assign dihedral angles to the different rotamers present in the structure (ring and rotating functional groups). The program also has a generalized internal coordinates (GIC) implementation of the Cremer and Pople puckering coordinates ring. Once the structures are generated and optimized, a second code is ready to execute in serial the docking of multiple conformers in the active site of a wide family of enzymes.