Molecular simulations of protein and peptide adsorption

The data set contains outputs of molecular dynamics simulations of
peptide adsorption at solid/fluid interfaces. It is generated with the
aim of discovering adsorption mechanisms and developing numerical
methods for estimating free energy of adsorption. The results are
expected to complement experimentally generated data and contribute in
the design of new peptides, solid surfaces and solids in fields ranging
from nanotechnology to medicine. The main tool use in generating the
data set was the NAMD molecular dynamics software. Postprocessing of
NAMD outputs was performed with the accompanying VMD molecular
visualization package and custom built programs and scripts written
mostly in C/C++ and Tcl.