Chapter 10: Nuclear Quantum Effects in Enzymatic Reactions

Dan Thomas Major, Reuven Eitan, Susanta Das, Anil Mhashal, Vijay Singh

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


This chapter provides an overview of some of the different methods available for calculation of nuclear quantum effects in enzyme systems. A variety of different approaches are covered, including semiclassical, wavefunction and path integral-based methods. The chapter presents the application of these methods to the widely studied enzyme dihydrofolate reductase (DHFR). We compare the performance of the different methods in computing rate constants, tunnelling effects, donor-acceptor distances at transition states, and kinetic isotope effects. It is encouraging to see that very different approaches for including nuclear quantum effects, using different potential energy surfaces, and that are implemented in different software packages, give consistent results. Yet challenges still persist, particularly in the area of temperature-dependent kinetic isotope effects, which are particularly difficult to predict accurately.

Original languageEnglish
Title of host publicationComputational Biophysics of Membrane Proteins
EditorsInaki Tunon, Vicent Moliner, Jonathan Hirst
PublisherRoyal Society of Chemistry
Number of pages35
StatePublished - 2017

Publication series

NameRSC Theoretical and Computational Chemistry Series

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Computer Science Applications


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