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.