There are several ongoing projects on accelerating quantum chemistry codes using CUDA-enabled GPUs, including work on Gaussian and GAMESS. The charts below are representative results, followed by links to software and technical reports on CUDA acceleration of computational chemistry.

Direct self-consistent field (SCF) calculations Ufimtsev and Martinez	Two-Electron integral evaluation Koji Yasuda

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• Learn about GPU acceleration in VMD
• NAMD CUDA nightly builds available now
• HOOMD: Highly Optimized Object Oriented Molecular Dynamics
• OpenMM library for accelerating molecular dynamics on GPUs
• GROMACS using OpenMM
• AMBER CUDA Port
• ACE-MD
• MDGPU
• GPUGrid.net
• BigDFT : DFT (Density functional theory) electronic structure code -- Paper PDF
• LAMMPS GPU Port
• PC GAMESS on CUDA

• Todd Martinez work on Quantum Chemistry on GPUs
• Q-Chem on CUDA
• An implementation of the Smooth Particle-Mesh Ewald (PME) Method on GPU Hardware
• Two-Electron Integral Evaluation on the GPU
• Acceleration of Fragment MO (FMO) Method using CUDA
• NAMD and VMD Publications
• Molecular dynamics on a GPU Grid

• Molecular Dynamics
• MATLAB acceleration
• Bio-informatics and Life Sciences

• Tesla/CUDA Success stories
• Other Tesla Vertical Solutions
• CUDA Software development tools & libraries