Pat Fleming - Surface Analysis of Macromolecules



Commonly used VDW radii lists

• Small molecule crystal contacts
  Engh, R.A. and Huber, R. (1991) Acta Cryst. A47 392

• Empirical simulations
  Optimized Parameters for Liquid Simulation
  Jorgensen, W.L. and TiradoRives, J. (1988) J.A.C.S. 110, 1657

• Combination of above
  Bondi, A. (1964) J. Phys. Chem. 68, 441