Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups

Lamees Hegazy, Nigel G.J. Richards

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)5075-5087
Number of pages13
JournalJournal of Molecular Modeling
Volume19
Issue number11
DOIs
StatePublished - Nov 2013
Externally publishedYes

ASJC Scopus Subject Areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Computational Theory and Mathematics

Keywords

  • Acylphosphates
  • CGenFF
  • Drug discovery
  • Force field
  • N-phosphonosulfonimidates
  • Parameters
  • Sulfoximines

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