India, Dec. 30 -- The Government of India has issued a release:
PathGennie, a novel computational framework developed by scientists can significantly accelerate the simulation of rare molecular events.
Published in the Journal of Chemical Theory and Computation, this open-source software offers a breakthrough for computer-aided drug discovery (CADD) by predicting how potential drugs unbind from their protein targets without the artificial distortions common in standard methods.
In the development of new pharmaceuticals, understanding the "residence time"-how long a drug molecule stays attached to its target protein-is often more critical than binding affinity alone. However, simulating the unbinding process (the drug leaving the protein ...