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[[Category:Software]][[Category:Chemistry]] ...are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing reso

[[Category:Software]][[Category:Biology]][[Category:Chemistry]] ...agmentation and structure elucidation using MS-FINDER software. Analytical Chemistry 88, 7946-7958, 2016.]

[[Category:Software]][[Category:Chemistry]][[Category:Simulation]] CHARMM (Chemistry at HARvard Macromolecular Mechanics):

...fastest and most widely used open-source docking engines. It is a turnkey computational docking program that is based on a simple scoring function and rapid gradie ...tion, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461.

...Schulten. Scalable molecular dynamics with NAMD. Journal of Computational Chemistry, 26:1781-1802, 2005. abstract, journal

...ilding (NPB), Room 2344 (By appointment). Computational Sciences (Physics, Chemistry, Material Science, Engineering etc.)