Events

Quantifying Mechanical Stress Distribution within Slide-ring Gel
Speaker: 
Zi Wang, graduate student
Steve Craig, advisor
Wednesday, April 25, 2018 - 2:00pm to 3:00pm
Location: French Family Science Center 3232
Contact: 
Avery, Meg
919-660-1503

Solvation free energy is an important thermodynamic quantity in biological reaction and drug design, and to calculate it accurately and efficiently is highly desirable. In this work, by constructing a database from low-level combined quantum mechanical and molecular mechanical (QM/MM) MD simulations, a machine learning model from gradient boosting (GB) algorithm was built to achieve high-level QM/MM accuracy at low-level QM/MM computational cost. Due to the insufficiency of the database, we applied two checking models that are not kernel based to efficiently distinguish high-dimensional data and extract new configurations. Because of high efficiency of gradient boosting, the solvation free energy was then obtained from MD simulations with QM/MM-GB updated on-the-fly and checking model updated as well.