International Business Machines Corporation
Optical Flow Based Forecasting of Binding States in Molecular Dynamic Simulations

Abstract:

A computer-implemented method for executing a computation task in a molecular dynamic simulation includes identifying a bonding target on a ligand; constructing a protein structure; rendering an image of the ligand; subsampling data pertaining to the constructed protein structure and the image of the ligand at a particular frequency; rendering a two-dimensional image of the constructed protein structure relative to the ligand from a plurality of viewpoints; computing optical flows of the protein structure relative to the ligand based on the two-dimensional image; analyzing the optical flows to determine a displacement of atoms; simulating a binding state outcome of the protein structure relative to the ligand for each of the plurality of viewpoints; and predicting a probability of the protein structure binding with the ligand, based on the predicted binding state outcome for each of the plurality of viewpoints.