Abstract: Accurately computing the free energy for biological processes like protein folding or protein−ligand association remains a challenging problem. Both describing the complex intermolecular forces…
Dr. Lance Westerhoff will be presenting a Talk concerning the Company’s recent work in QM-based x-ray refinement at Drug Discovery Re-Invented in Scottsdale, Arizona, USA…
Dr. Lance Westerhoff will be presenting a poster concerning the Company’s recent work in QM-based x-ray refinement atComputer Aided Drug Design in West Dover, VT…
Dr. Lance Westerhoff will be presenting a poster concerning the Company’s recent work in QM-based x-ray refinement at Chemical Computing Group’s 2013 North American User…
Abstract: We describe a novel knowledge-based protein−ligand scoring function that employs a new definition for the reference state, allowing us to relate a statistical potential…
A core assumption of structure-based drug discovery (SBDD) is that the 3D structure of an enzyme complexed with its ligand(s) and cofactor(s) is an important…
