Parallel methods for protein coordinate conversion

• Online Access: http://hdl.handle.net/2047/D20129061

Proteins contain thousands to millions of atoms. Their positions can be represented using one of two methods: Cartesian or internal coordinates (bond lengths, angles, etc.). In molecular dynamics and modeling of proteins in different conformational states, it is often necessary to transform one coordinate system to another. In addition, since proteins change over time, any computation must be done over successive time frames, increasing the computational load. To lessen this computational load we have applied different parallel techniques to the protein conversion problem.