The scripts and input files that accompany this demo can be found in the demos/public directory of the Rosetta weekly releases.

KEYWORDS: SURFACES DOCKING

## Authors

Written by Michael Pacella (Graylab), mpacella88@gmail.com. Edited by Vikram K. Mulligan (vmullig@uw.edu) as part of the 2016 Documentation XRW.

## General Description

This demo will describe how to run the C++ version of the RosettaSurface algorithm. The test case shown here will analyze the adsorption of the model peptide LK-alpha to the 104 surface of calcite

## Algorithm

Simultaneous optimization of protein rigid-body orientation, backbone and side chain conformations on a solid surface.

## Commands

$>$ROSETTA3/bin/surface_docking.default.linuxgccrelease @rosetta_inputs/flags

In the above, ".default.linuxgccrelease" may need to be updated for your build, operating system, and compiler.

## Input Files

• lk_alpha_calcite.pdb = input pdb with LK alpha positioned above calcite 104
• calcite.surf = file containing surface vectors specific to the calcite surface in the input pdb
• lk_alpha_3mers<9mers> = 3mer and 9mer fragment files for LK alpha
• flags = arguments for rosetta surface

## Pre-processing

1. Ensure that the input pdb is properly formatted with the protein appearing before the surface in the input file and belonging to a separate chain

2. Ensure that the specified surface vectors match the input surface

3. Ensure that parameter files corresponding to the molecules comprising the surface exist in the rosetta database

## Post-processing

3. PostProcessRS.sh

Make sure that the folder contains either only adsorbed state PDBs (and native.pdb) or solution state PDBs. Also make sure that all post processing scripts (found in the scripts/post_processing directory) are present in this directory as well

These commands will extract the top 4 adsorbed-state decoys for analysis and generate secondary structure, protein-protein contact maps, and protein-surface contact maps