GRID-MD-A tool for massive simulation of protein channels.
|Title||GRID-MD-A tool for massive simulation of protein channels.|
|Publication Type||Journal Article|
|Year of Publication||2008|
|Authors||Carrillo, Oliver, and Orozco Modesto|
|Date Published||2008 Feb 15|
|Keywords||Algorithms, Binding Sites, Computer Simulation, Diffusion, Hydrogen Bonding, Ligands, Models, Molecular, Protein Conformation, Proteins, Software|
We present here a fast method for the exploration of channels in proteins based on molecular dynamics simulations of probe particles in a discrete grid space defined by an ensemble of protein conformations obtained either experimentally or by out-of-the-grid atomistic molecular dynamics simulations. The method is able to provide millisecond-long trajectories with a small computational effort, requires no human intervention in defining possible exit pathways and can detect both major and minor channels, giving a correct balance to the relative flux between them. The Grid-Molecular-Dynamics approach is then a suitable method for massive exploration of channels in proteins, even of those with unknown functional annotation.