title: ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent.
abstract: In order to study protein-inorganic surface association processes, we have developed a physics-based energy model, the ProMetCS model, which describes protein-surface interactions at the atomistic level while treating the solvent as a continuum. Here, we present an approach to modeling the interaction of a protein with an atomically flat Au(111) surface in an aqueous solvent. Protein-gold interactions are modeled as the sum of van der Waals, weak chemisorption, and electrostatic interactions, as well as the change in free energy due to partial desolvation of the protein and the metal surface upon association. This desolvation energy includes the effects of water-protein, water-surface, and water-water interactions and has been parametrized using molecular dynamics (MD) simulations of water molecules and a test atom at a gold-water interface. The proposed procedure for computing the energy terms is mostly grid-based and is therefore efficient for application to long-time simulations of protein binding processes. The approach was tested for capped amino acid residues whose potentials of mean force for binding to a gold surface were computed and compared with those obtained previously in MD simulations with water treated explicitly. Calculations show good quantitative agreement with the results from MD simulations for all but one amino acid (Trp), as well as correspondence with available experimental data on the adhesion properties of amino acids.
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Daria B
authors.initials: DB
authors.lastname: Kokh
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Stefano
authors.initials: S
authors.lastname: Corni
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Winn
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Martin
authors.initials: M
authors.lastname: Hoefling
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Kay E
authors.initials: KE
authors.lastname: Gottschalk
authors.affiliation: Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.
authors.forename: Rebecca C
authors.initials: RC
authors.lastname: Wade