MOLCAD

Overview

MOLCAD^™ exploits the power of the human eye by creating graphical images that reveal the properties of molecules essential for molecular recognition. Van der Waals and solvent-accessible surfaces can be calculated, and a broad range of properties can be mapped onto these surfaces: lipophilic potential, electrostatic potential, hydrogen bonding ability, local curvature, and distance.

MOLCAD calculates and displays the surfaces of channels and cavities, as well as the separating surface between protein subunits, or between a receptor and ligand. For proteins, MOLCAD creates ribbon displays that reveal the underlying secondary and tertiary structure, and maps onto these displays physical properties such as residue lipophilicity, flexibility based on atomic temperature factors, and the packing density. Both small and large molecules are within MOLCAD's capabilities. Surfaces generated by AMPAC can be imported, allowing the display of electron density, electrostatic potential, and molecular orbitals.

MOLCAD Brochure (641k)

Methotrexate bound to dihydrofolate reductase. A MOLCAD-generated surface has been created for methotrexate and is color-coded by electrostatic potential. The inhibitor, methotrexate, is rendered as capped sticks, while the protein is shown as lines.

Key Benefits

• MOLCAD's rendering techniques allow the rapid calculation and display of property-coded surfaces for both small molecules and macromolecules.
• MOLCAD offers the most extensive set of surface displays for understanding the physical properties of molecules and how they interact with other molecules.
• MOLCAD is unique in its ability to display the surface separating two molecules and the surface of intra-molecular channels.
• The "Plus" tools within MOLCAD enable dynamic assessment of the interactions between molecules.
• Multiple surface displays can be readily interpreted using interactive controls that restrict a surface area's display to regions within a specified property range.
• Displays can be normalized to enable comparison of surface properties on different molecules.
• MOLCAD allows real-time rotation and scaling of surfaces for molecules of any size, facilitating interactive examination of structures.