Paper Citing NAMD - Abstract
Ricci, Antonio; Anthopoulos, Athanasios; Massarotti, Alberto; Grimstead, Ian; Brancale, Andrea
Haptic-driven applications to molecular modeling: state-of-the-art and perspectives
FUTURE MEDICINAL CHEMISTRY, 4:1219-1228, JUN 2012
Drug design is a creative process that combines different scientific expertise. With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.
