Alonso-Gil, Santiago published the artcile< MonteCarbo : A software to generate and dock multifunctionalized ring molecules>, SDS of cas: 492-62-6, the main research area is software multifunctionalized ring active site glycosidase; Monte Carlo; carbohydrates; conformations; docking; drug design.
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 mol. 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.
Journal of Computational Chemistry published new progress about Computer program. 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, SDS of cas: 492-62-6.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts