Software Alchemy

The precise time to attain equilibrium was not determined but equilibration was monitored both by the drift of total energy and the stability of the system density. The simulation boxes were cubes (for both hexytols) or a truncated octahedron (for MTHP). The VAX 11/750 of the IFLYSIB performed the main calculations. Graphic displays were produced with a personal computer and ALCHEMY software (Tripos Inc., St. Louis). 

The FS (not shown) represents the File Segment field. It indicates the presence or absence of CONCORD 3-D co-ordinates for displaying and modelling structures using Alchemy software. Between 40% and 50% of the structures have 3-D coordinates. 

In 1993, Fuhr et al. (159) correlated electrostatic and volume descriptors for a series of quinolone antibacterials with their percentage of inhibition effect of caffeine 3-demethylation in CYP1A2. The descriptors were derived with the SYBYL (207) and ALCHEMY II (208) software packages. It was shown that... 

Tel. 800-227-5558, 202-872-4363, fax 202-872-6067 A 3D visualization program that is capable of rotating molecules with up to 32,000 atoms, for the Macintosh II. Also, ACS is second party distributor for Alchemy, Chem3D Plus, and other software for PCs and Macintosh II. 

Molecular graphics. Also Alchemy-II, Nanovision, DRUGIDEA, other software for PCs and Mac-II. 

Molecular graphics from molfiles produced in Alchemy, Brookhaven PDB, CHEMLAB-II, Gaussian, MOLSIM, MOPAC, and MSCPs XYZ formats. Available by anonymous ftp from ftp.msc.edu in directory/pub/xmol. World Wide Web URL is http //www. arc.umn.edu/GVL/software/xmol/XMol.html. DEC-station, Silicon Graphics, and Sun. Availably by anonymous from ftp.msc.edu. 

Alchemy III. 3D Molecular Modeling Software, Tripos Associates Inc., St. Louis, Missouri (1992). 

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