Pat Fleming - Surface Analysis of Macromolecules



Geometric Analysis of Molecules

• Three assumptions usually made
  
  
  • Atoms have hard sphere radii
  
  
  • Unified Atom Representation
  
  
  • Structure is static

• Atomic radii variously defined
  
  
  • Some threshold of electron density
  Walker, P.D. and Mezey, P.G. (1994) J.A.C.S. 116, 12022
  
  
  
  
  • Distance where VDW potential = zero