SBIR-STTR Award

We will develop an innovative software package for the visualization of complex molecular structures. The software will bc an adaptation of state of the art computer graphics algorithms originally developed by the investigators for three-dimensional graphic simulation. This adaptation will involve the transfer of a proprietary technology the New River Kinematics Display Engine enabling common personal computers to execute complex solid shading algorithms that previously required expensive dedicated graphics workstations. The unique features of the proposed software will allow students to build complex molecular structures by selecting and combining basic chemical elements using an intuitive graphical user interface. After constructing a model the user may visually fly into the structure or walk along a bond between two atoms. Additionally users will be able to zoom in rotate or scale the image for an all-encompassing view of the molecule.Long range goals include the development of a reaction tree database and subsequent animation of reaction dynamics. This discovery oriented software package will present chemical principles to high-school and college students in a compelling and interactive environment. This software package is not restricted to demonstrations only students may assemble arbitrary molecules and test their validity.National Center for Research Resources (NCRR)

The goal of this research is to develop an innovative software package for the visualization of complex molecular structures. The software will be an adaptation of state of the art computer graphics algorithms originally developed by the investigators for three-dimensional graphic simulation. This adaptation will involve the transfer of a proprietary technology, the New River Kinematics Display Engine, enabling common personal computers to execute complex solid shading algorithms that previously required expensive dedicated graphics workstations. The unique features of the proposed software will allow students to build complex molecular structures by selecting and combining basic chemical elements using an intuitive graphical user interface. After constructing a model, the user may visually fly into the structure, or walk along a bond between two atoms. Additionally, users will be able to zoom in, rotate, or scale the image for an all-encompassing view of the molecule. Long range goals include the development of a reaction tree database and subsequent animation of reaction dynamics. This discover oriented software package will present chemical principles to high-school and college students in a compelling and interactive environment. This software package is not restricted to demonstrations only, students may assemble arbitrary molecules and test their validity. PROPOSED COMMERCIAL APPLICATION: MoluCAD is a versatile, high tech package that has broad market applications. The potential is staggering; high school and college students. educators and professional chemists will all be able to utilize MoluCAD according to their level of expertise. Typically, software packages of this kind are well beyond the financial reach of most users, especially students- the primary target audience. MoluCAD's affordable price and user friendly design will virtually ensure the commercial success of the package.

Thesaurus Terms:
chemical structure, computer assisted instruction, computer simulation, computer system design /evaluation chemical information system, computer graphics /printing, computer human interaction, computer program /software, interactive multimedia, molecular dynamics, personal computer, science education, secondary school