15.11.2019 UIUC: Molecular Modeling in the Cloud with NICE DCV

The Theoretical and Computational Biophysics Group at University of Illinois at Urbana-Champaign has a nice article about Molecular Modeling in the Cloud with NICE DCV.

From the article: “Cloud computing involves the use of computational equipment provided by a third-party, accessed through an internet connection, and paid for on an on-demand, as-needed basis. The cloud computing model provides researchers with access to powerful computational equipment that would otherwise be too costly to procure and maintain on their own. Tasks such as MDFF structure refinement often involve the use of multiple software suites, such as VMD for simulation preparation and Situs for initial rigid-body docking and VMD, NAMD, and ROSETTA for iterative refinement of models. Cloud platforms are also useful for bundling together all of the software packages used in a modeling workflow to gauruntee their availablity and interoperability on a standardized system.

We have adapted our molecular modeling applications NAMD, VMD, and associated tools to operate within the Amazon Web Servers (AWS) Elastic Compute Cloud (EC2) platform, enabling popular research workflows such as MDFF structure refinment and QwikMD simulation protocols to be run remotely by scientists all over the globe, with no need for investment in local computing resources and a reduced requirement for expertise in high performance computing technologies.”

Read more.