Reproduction of Creamer ASA

Figure 2 of Creamer

Comparison of BB and SC ASAs

Using the parameterized united atom model

For a single structure:

using LAPM
using PDBTools
pdb = read_pdb(LAPM.pdb_files["1AO3"], "protein and not element H")
LAPM.mvalue_ua(pdb)

-2.4173963f0

All results vs. experimental values

LAPM.plot_ua()

All results vs. other models

LAPM.plot_mvalue_ua()