Publication
Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path integrals in calculations of the equilibrium and kinetic isotope effects as well as of the temperature dependence of the rate constant. Because these calculations are extremely computationally demanding, special attention is devoted to increasing the computational efficiency by orders of magnitude by employing efficient path integral estimators.
Karen Scrivener, Paul Bowen, Maya Nicole Harris, Grace Simpson
Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Daniel Maria Busiello, Euro Solari, Cristian Pezzato, Stefano Zamuner, Cesare Berton
Ksenia Briling, Puck Elisabeth van Gerwen, Yannick Calvino Alonso, Malte Martin Franke