W3-SWEET - CARBOHYDRATE MODELING BY INTERNET

The software tool SWEET accessible through Internet is described which rapidly converts the commonly used sequence information of complex ca rbohydrates directly into a preliminary but reliable 3D model. The bas ic idea is to link preconstructed 3D molecular templates of monosaccha rides in a specific way of binding as defined in the sequence informat ion. In a subsequent step a fast routine to explore the conformational space for each glycosidic linkage has been implemented. Systematic ro tations around the glycosidic linkages are performed, calculating the van der Waals interactions for each step of rotation. The user interac tion is supported by an input spreadsheet consisting of a grid of suga r symbol and connection type cells. Several ways to visualise and to o utput the generated structures and related information are implemented . Since interactivity is an absolute prerequisite for each WWW applica tion, the limitations of the approach are discussed in detail. SWEET w ill open modelling techniques to a broader range of users, especially for those who do not have access to the required hard-and software equ ipment.