The accessible molecular surface calculated by WHAT IF comes within 5% of the well known Connolly surface area; the difference being that WHAT IF does not take the so-called reentrant surface into account. The surface is reported in squared Ångstroms. WHAT IF uses the following Van der Waals radii: C:1.8 Ångstrom; O:1.4 Ångstrom; N:1.7 Ångstrom; S:2.0 Ångstrom.
The accessible molecular surface is calculated
using the WHAT IF method as described in
chapter 9
of the WHAT IF writeup.
If you have detected any error, or have any question or suggestion,
please send an Email to Gert Vriend.
Roland Krause, Maarten L Hekkelman, Jens E Nielsen,
Gert Vriend.