I'm not a computational chemists, but would like to thank Prof Karplus for his work on rotation around peptidyl-prolyl amide bond, where they identified the major rotation pathway, and introduced the rotation transition state nomenclature. Merci!
It is very sad to learn that Martin Karplus passed away on Dec 28 at age 94. He was a scholar and pioneering chemical physicist with great contributions in many areas including molecular dynamics. We interacted many times starting from my graduate time at Harvard. His legacy is reinforced by the large number of coworkers who have also done much to advance computational science.