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  • Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon
  • Chemistry, Medicine, Computer Science
  • Journal of Computational Chemistry
  • 2006 (First Published: 1 June 2006)
  • The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a many-body expansion ofContinue Reading
  • Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki
  • Computer Science, Medicine
  • Journal of Computational Chemistry
  • 2004 (First Published: 30 April 2004)
  • A two-level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented. Parallelization is accomplished first at the upper level by assigningContinue Reading
  • Alexander Heifetz, Ewa I. Chudyk, +5 authors Michael J. Bodkin
  • Chemistry, Medicine, Computer Science
  • Journal of Chemical Information and Modeling
  • 2016 (First Published: 25 January 2016)
  • Our interpretation of ligand-protein interactions is often informed by high-resolution structures, which represent the cornerstone of structure-based drug design. However, visual inspection andContinue Reading
  • Yuri Alexeev, Ashutosh Mahajan, Sven Leyffer, Graham Fletcher, Dmitri G. Fedorov
  • Computer Science
  • International Conference for High Performance…
  • 2012 (First Published: 10 November 2012)
  • In the era of petascale supercomputing, the importance of load balancing is crucial. Although dynamic load balancing is widespread, it is increasingly difficult to implement effectively withContinue Reading