"Karplus made theoretical chemistry a legitimate field of chemistry," said Eugene Shakhnovich, a former postdoc in Karplus' lab. "His work showed that by doing computational work, without experiments, one can gain great insights and help experimentalists not only understand but also predict outcomes."
Karplus was renowned for transforming our understanding of molecular systems, his groundbreaking work in computational modeling, and his contributions to molecular dynamics simulations.
He will also be warmly remembered for his mentorship and his devotion to advancing theoretical chemistry research and education across the world.
Karplus passed away Dec. 28 in Cambridge at the age of 94, leaving behind a legacy of profound contributions to both theoretical chemistry and its application to experimental science.
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