US Patent:
20190065667, Feb 28, 2019
Inventors:
- Worcester MA, US
Florian Leidner - Worcester MA, US
Troy W. Whitfield - Wellesley MA, US
Debra A. Ragland - Carrboro NC, US
Nese Kurt Yilmaz - Shrewsbury MA, US
Konstantin B. Zeldovich - Belmont MA, US
Aysegul Ozen - Mystic CT, US
International Classification:
G06F 19/12
Abstract:
At least one binding site of a protein is probed by calculating a set of molecular dynamic trajectories of a protein-ligand complex family. At least one script is applied to the molecular dynamic trajectories to form a set of tensors, and at least one second script is applied to the set of tensors to integrate the set of tensors with experimental binding data corresponding to the protein-ligand complex family to form a primary image of the binding site, thereby probing the binding site of the protein.