Software platform virtualization in chemistry research and university teaching

Tobias Kind, Tim Leamy, Julie A. Leary, Oliver Fiehn

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Background. Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing software on different computers it is possible to install those applications on a single computer using Virtual Machine software. Software platform virtualization allows a single guest operating system to execute multiple other operating systems on the same computer. We apply and discuss the use of virtual machines in chemistry research and teaching laboratories. Results. Virtual machines are commonly used for cheminformatics software development and testing. Benchmarking multiple chemistry software packages we have confirmed that the computational speed penalty for using virtual machines is low and around 5% to 10%. Software virtualization in a teaching environment allows faster deployment and easy use of commercial and open source software in hands-on computer teaching labs. Conclusion. Software virtualization in chemistry, mass spectrometry and cheminformatics is needed for software testing and development of software for different operating systems. In order to obtain maximum performance the virtualization software should be multi-core enabled and allow the use of multiprocessor configurations in the virtual machine environment. Server consolidation, by running multiple tasks and operating systems on a single physical machine, can lead to lower maintenance and hardware costs especially in small research labs. The use of virtual machines can prevent software virus infections and security breaches when used as a sandbox system for internet access and software testing. Complex software setups can be created with virtual machines and are easily deployed later to multiple computers for hands-on teaching classes. We discuss the popularity of bioinformatics compared to cheminformatics as well as the missing cheminformatics education at universities worldwide.

Original languageEnglish (US)
Article number18
JournalJournal of Cheminformatics
Volume1
Issue number1
DOIs
StatePublished - 2009

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virtualization
university teaching
Teaching
education
chemistry
platforms
computer programs
Computer operating systems
Software testing
Software engineering
software
Virtualization
Benchmarking
Bioinformatics
Virtual machine
Viruses
Application programs
Software packages
Consolidation
Mass spectrometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Computer Science Applications
  • Library and Information Sciences

Cite this

Software platform virtualization in chemistry research and university teaching. / Kind, Tobias; Leamy, Tim; Leary, Julie A.; Fiehn, Oliver.

In: Journal of Cheminformatics, Vol. 1, No. 1, 18, 2009.

Research output: Contribution to journalArticle

Kind, Tobias ; Leamy, Tim ; Leary, Julie A. ; Fiehn, Oliver. / Software platform virtualization in chemistry research and university teaching. In: Journal of Cheminformatics. 2009 ; Vol. 1, No. 1.
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