For the first time, there is one complete system - Alchemy
2000 - for the research team to access, mine, share, and present chemical
findings from the desktop. This is a chemical discovery system, with advanced
molecular graphic displays, accurate energy calculations, molecular dynamics,
and with customizable tools that allow you to tailor the program for the
specific needs of your research team.
Alchemy Features
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Molecular Building Tools. 2D sketcher, 3D-fragment builder, protein
builder and editor, fragment libraries, and automated 2D to 3D building
with Concord for common 2D file formats.
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Visualize Molecules in a New Way. Real-time graphics with ball &
stick, spacefill, cylinder, wireframe, tubes, and ribbon displays for proteins,
with multi-rendering capability.
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Multi-pane Environment. View and treat molecules in separate panes,
run RMS fits, and drag and drop molecules from one pane to another.
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Geometry Optimization, Intermolecular Interactions, and Conformer Searching.
Employ established molecular mechanical methods, MM3 or Tripos Force
field, or use PM3 geometry optimization from MOPAC; compute intermolecular
spheres of interaction between molecules, explore conformational spaces
of flexible molecules to find global minima, with specific distance constraints;
searches are performed systematically or randomly.
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Molecular Dynamics Calculation. Examine vibrational modes, monitor
distances and angles in molecules, and run animated playbacks, all using
molecular dynamics Wizards.
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Data Management and Analysis. Built-in graphing tools to investigate
trends in molecular properties or to cross-compare properties, including
dipole moment, total energy, electronic energy, molecular weight, molecular
formula, weight by composition, LUMO, HOMO, and many more. Data can be
presented in a spreadsheet or graph, or exported to a Microsoft Excel spreadsheet.
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Protein Exploration. Map selective amino acids and secondary structures,
alter amino acids "on-the-fly", calculate volume and surface areas, and
use protein editor to delete, add, and insert amino acids.
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Presentation Tools. A special environment for creating presentation
graphics and text for slides, with the ability to import many common structure
file formats.
Product
Review
"Overall
this is an excellent program, and I would recommend it to any scientist
or student interested in gaining a better understanding of chemical compounds
at the molecular level...."
--Lawrence L. Poulsen, University of Texas, in Journal of the American
Chemical Society
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