Há diversos projetos em andamento no sentido de acelerar os códigos de química quântica usando GPUs habilitadas para CUDA, inclusive trabalhos em Gaussian e GAMESS. Os gráficos abaixo mostram resultados representativos, seguidos de links para software e relatórios técnicos sobre aceleração da química computacional usando CUDA.

Cálculos diretos de campo autoconsistente (SCF) Ufimtsev e Martinez	Two-Electron integral evaluation Koji Yasuda

Com seu próprio supercomputador pessoal Tesla você consegue resultados parecidos.

• Learn about GPU acceleration in VMD
• NAMD 2.7 Beta 2 including CUDA Acceleration
• HOOMD: Highly Optimized Object Oriented Molecular Dynamics
• OpenMM library for Accelerating Molecular Dynamics on GPUs
• GROMACS using OpenMM
• AMBER CUDA Port
• LAMMPS GPU Port
• TeraChem: First Quantum Chemistry Code Written Ground-up for CUDA GPUs
• ACE-MD
• MDGPU
• GPUGrid.net
• BigDFT : DFT (Density Functional Theory) Electronic Structure Code -- Paper PDF
• 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

• Keynote: High-Throughput Science , Hanspeter Pfister, Harvard University
• GPU Accelerated Molecular Dynamics with AMBER, The Scripps Research Institute and San Diego Supercomputer Center
• GPU Accelerated Visualization and Analysis in VMD, University of Illinois at Champaign-Urbana
• Computational Biophysics and Long Range Electrostatics on GPUs, NVIDIA
• Volunteer Computing for GPUs: Petaflops for Free, UC Berkeley
• Harnessing the GPU for Surgical Training and Preoperative Planning, CSIRO
• GPU Accelerated Solvers for ODEs Describing Cardiac Membrane Equations, UC San Diego
• Reconstructing the Brain: Extracting Neural Circuitry with CUDA and MPI, Harvard University
• Unlocking Biologically-Inspired Computer Vision: a High-Throughput Approach, MIT
• A Large Scale Simulation of Lattice QCD with a GPU Cluster, National Taiwan University

• Overview of NVIDIA CUDA Support in AMBER - Lessons Learned, Capabilities Gained, Ross Walker, University of California San Diego, San Diego Supercomputing Center
• Harnessing GPU Speed to Accelerate LAMMPS Particle Simulation, Paul Crozier, Sandia National Laboratory
• Accelerating Molecular Modeling Applications with GPU Computing, John Stone, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana Champaign

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

• Tesla/CUDA Success stories
• Other Tesla Vertical Solutions
• CUDA Software Development Tools & Libraries