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Heather J. Kulik, Ph.D.

Department of Chemical Engineering
Assistant Professor

Room 66-464
617-253-4584 (phone)


Heather J. Kulik is an assistant professor in chemical engineering at MIT. Dr. Kulik received her Ph.D. in 2009 in materials science and engineering at MIT, where she developed and applied first-principles, electronic structure methods for the treatment of transition metal centers in metalloenzymes. In 2010-2013, Dr. Kulik then extended her research into large-scale graphical-processing-unit-accelerated computations of protein structure and enzyme function at Stanford Universty in the chemistry ­­department as well as as a research fellow at Berkeley in the quantitative biosciences (QB3) division.  For her work on large-scale quantum mechanical simulation of enzymes, Dr. Kulik was awarded a Career Award at the Scientific Interface from the Burroughs Wellcome Fund in 2012.  Dr. Kulik joined the faculty in chemical engineering at MIT in Fall 2013.

Research Summary

Dr. Kulik’s research centers on first-principles, large-scale simulation of biological systems to unearth fundamental mechanistic pictures of enzyme function. Dr. Kulik’s group develops approaches that enable completely first-principles, quantum mechanical simulation of large-scale models of proteins in order to unearth properties of enzyme function that are not incorporated in force field-based, atomistic  descriptions.  Current areas of research in the lab include i) remote-residue contributions to rate enhancements in methyltransferases, II) multi-scale simulation of biosynthetic pathway metalloenzyme complexes, and III) first-principles, quantum-mechanical inhibitor design.

Selected Publications

  • Kulik, H.J. and Drennan, C.L.. Substrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases. J. Biol. Chem. 288, 11233 (2013).
  • Kulik, H.J., Luehr, N., Ufimtsev, I.S., and Martinez, T.J.. Ab initio quantum chemistry for protein structures. J. Phys. Chem. B 116, 12501 (2012).
  • Kulik. H.J., and Marzari N.. Accurate potential energy surfaces with a DFT+U(R) approach. J. Chem. Phys. 135, 194105 (2011).
  • Kulik H.J., Blasiak, L.C., Marzari, N., and Drennan, C.L.. First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity J. Amer. Chem. Soc. 131, 14426 (2009).

Last Updated: January 7, 2015