Current viral docking models have relied upon the assumption that bond formation and breakage are independent of viral and docking surface geometry, as well as the forces exerted on the bonds. This assumption, known as the equivalent site hypothesis (ESH), is examined in detail using a newly developed simulation technique-Brownian adhesive dynamics (BRAD). The simulation couples the thermal mot...

Acetylcholinesterase (AChE) inhibition is an important research topic because of its wide range of associated health implications. A receptor-specific scoring function was developed herein for predicting binding affinities for human AChE (huAChE) inhibitors. This method entails a statistically trained weighted sum of electrostatic and van der Waals (VDW) interactions between ligands and the rec...

Few tools exist to address the post development ac tivities of con guring releasing installing updating recon guring and even de installing a software sys tem Certainly there is no uni ed approach for all of these activities and none that can take full advan tage of a wide area network The Software Dock repre sents an architecture for supporting post development activities in such a setting It ...