New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution

Kwangho Nam, Jiali Gao, Darrin M. York

Research output: Chapter in Book/Report/Conference proceedingChapter

5 Scopus citations
Original languageEnglish (US)
Title of host publicationMultiscale Simulation Methods for Nanomaterials
PublisherJohn Wiley & Sons, Inc.
Pages201-218
Number of pages18
ISBN (Print)9780470105283
DOIs
StatePublished - Apr 30 2007

Keywords

  • Activation free-energy barrier
  • Core-core repulsion
  • Extended system pressure algorithm

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