Molecular Modeling & Dynamics

Molecular modeling and dynamics seeks to derive, represent, and manipulate the structures and reactions of molecules as well as those properties that are dependent on these three-dimensional structures.

Optimized for GPU-enabled , , ,

A GPU-accelerated code for calculating non-bonded forces (specifically, electrostatic surface potential) via algorithmic re-factoring and hardware/software co-design.

Optimized for GPU-enabled , , ,

A GPU-accelerated version of NAB, which constructs models for helical and non-helical nucleic acids and provides a combination of rigid body transformations and distance geometry to create candidate structures that match input criteria.

Our research has been supported by:

Affiliated Sites: Virginia Tech · SEEC · Synergy

Last updated: January 2016