Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.|COMPASS, New York, NY, USA.|Department of Chemistry, James Franck Institute, University of Chicago, Chicago, IL, USA.|Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.|Toyota Technological Institute at Chicago, Chicago, IL, USA.|Prospect Institute of Fatty Acids and Health, Qingdao University, Ningxia, China.|Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.