Computational Chemistry

Computational chemistry is part of a disciplinary approach to predict the nature and function of new chemical compounds. By creating new molecular structures, scientists can create new products and improve existing products cost effectively. This has a profound impact on the development and enhancement of products in various industries, including pharmaceuticals, plastics, glass, metal and paint, as well as manufacturing processes in aerospace, automotive and other sectors.

Computational chemistry shortens the development cycle for new drugs, and can save millions of dollars through early-stage simulations. Significant improvements in computer hardware and software enable researchers to perform highly complex analysis, predicting the properties of new chemical compounds and materials before any laboratory effort.

Computational structural and chemical analysis is not new, and many applications have been developed over the years. A significant characteristic of this type of work is that scientists use a variety of different applications, including commercial, in-house custom, legacy and parallel applications using OpenMP, PVM, MPI and other types of message-passing architectures. As such, computational chemists require well-balanced systems that are flexible and can run different application types.

Solutions based on vSMP Foundation are ideal for these environments. The shared-memory architecture can run all these applications with optimum performance, sometimes leveraging the large compute, memory or bandwidth configurations, or a combination of each.

vSMP Foundation solutions provide high performance coupled with lower management costs. They are particularly well-suited in environments where computational chemists do not have dedicated IT staff or must publish results quickly for new, innovative applications.

Popular Applications include:

  • Gaussian
  • VASP
  • AMBER
  • Schrodinger Jaguar
  • Schrodinger Glide
  • DOCK
  • GAMESS
  • mpiBLAST
  • Gromacs
  • Molpro
  • OpenEYE Fred
  • OpenEye Omega
  • SCM ADF
  • HMMER
  • NAMD