Would you consider adding SASA measuring capability in Bio3d?

[Former user]

Ability to measure solvent accessible surface area would be a great addition to an already excellent package.

[Barry Grant]

Good suggestion. In what context would you want this to operate - on PDB structures and/or trajectory structures? Would you want a per residue calculation or a whole structure/frame result?

It is not immediately apparent but the dssp() function will already return a numeric vector of solvent accessibility per residue for single PDB objects. Is this what you are after or something different. NACESS will normalize this type of per-residue value by the value of a particular residue in a G-X-G (or maybe A-X-A) tripeptide context.

Also, we are glad you find the package useful ;-)

pdb < - read.pdb("4q21")
sse <- dssp(pdb)
sse$acc

[Xinqiu Yao]

May be included in future?