Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes

Marc Q. Ma, Kentaro Sugino, Yu Wang, Narain Gehani, Annie V. Beuve

Research output: Chapter in Book/Report/Conference proceedingChapter


Summary: Understanding complex biological processes such as regulation of enzymes requires development and application of new mathematical and computational models, tools and/or protocols, including homology-based modeling (HM) and molecular dynamics (MD) simulations. We demonstrate how these in silico methods can be used to advance our understanding of complex processes using the allosteric regulation of soluble guanynyl cyclase (sGC) as an example. Future directions for the sGC research are also identified.

Original languageEnglish (US)
Title of host publicationNew Algorithms for Macromolecular Simulation
PublisherSpringer Verlag
Number of pages14
ISBN (Print)9783540255420
StatePublished - 2006

Publication series

NameLecture Notes in Computational Science and Engineering
ISSN (Print)1439-7358

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Engineering
  • Discrete Mathematics and Combinatorics
  • Control and Optimization
  • Computational Mathematics


  • GTP
  • YC-1
  • allosteric activation/regulation
  • cGMP
  • homology-based modeling
  • molecular dynamics simulations
  • soluble guanylyl cyclase


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