The Royal Swedish Academy of Sciences cited the three researchers "for the development of the multiscale models for complex chemical systems."
"Chemical reactions occur at lightning speed; electrons jump between atomic nuclei, hidden from the prying eyes of scientists," the academy added.
"The Nobel Laureates in Chemistry 2013 have made it possible to map the mysterious ways of chemistry by using computers. Detailed knowledge of chemical processes makes it possible to optimize catalysts, drugs and solar cells."
Karplus, a US and Austrian citizen, researches at the University of Strasbourg and Harvard University. Levitt, a U.S. and British citizen, is at the Stanford University School of Medicine.
(With Agency inputs)