HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potential Article

Chatfield, DC, Eurenius, KP, Brooks, BR. (1998). HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potential . THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 423(1-2), 79-92. 10.1016/S0166-1280(96)04875-0

keywords

  • ACTIVE-SITE
  • AQUEOUS-SOLUTION
  • ASPARTIC PROTEINASES
  • BINDING FREE-ENERGIES
  • CHEMICAL MECHANISM
  • COMBINED QUANTUM
  • Chemistry
  • Chemistry, Physical
  • ENZYME PHOSPHOLIPASE-A2
  • HIV-protease
  • HUMAN IMMUNODEFICIENCY VIRUS-1
  • MOLECULAR-DYNAMICS SIMULATION
  • Physical Sciences
  • QM/MM potential
  • STATE-ANALOG INHIBITOR
  • Science & Technology
  • computer simulation
  • enzyme catalysis
  • molecular dynamics

Digital Object Identifier (DOI)

publisher

  • ELSEVIER SCIENCE BV

start page

  • 79

end page

  • 92

volume

  • 423

issue

  • 1-2