Alice Walker

Alice Walker

Assistant Professor

Office: Chem 325

Lab: Chem 379

Curriculum vitae


Social media

Alice Walker



Research interest(s)/area of expertise

  • Theoretical/Computational Chemistry
  • Physical Chemistry
  • Biochemistry
  • Analytical Chemistry


In my lab, we apply and develop computational chemistry methods to the study of photoactive biochemical molecules and systems. We have a particular interest in the mechanisms of nonradiative decay and fluorescence for molecules and proteins, and how those mechanisms relate to the structure of molecules and their interaction with their environment. This work involves combining computer science, quantum mechanics, classical physics, biochemistry, and physical chemistry.


  • PhD in Physical Chemistry from University of North Texas
  • B.S. in Chemistry from University of Michigan_Dearborn

Awards and grants

  • Promise in COMP Award, 258th ACS National Meeting, San Diego, CA (2019)
    Robert Wade Brown Award, University of North Texas (2018)
    Chemical Computing Group Excellence Award, 255th ACS National Meeting, New Orleans, LA (2018)
    American Society for Mass Spectrometry Sanibel Conference Travel Award, St. Petersburg, FL (2018)
    Award for Best Poster, 6th EU-US Conference on Repair of Endogenous DNA Damage, University of Udine (2017)
    College of Science Travel Grant, University of North Texas (2017)
    Ed and Julie Hodges Memorial Scholarship, University of North Texas (2017)
    ANTON Molecular Dynamics Simulations Computing Award, PSCA15038 (2015)
    Chemistry-Biology Interface (CBI) Fellowship, Chemistry Division (2015-16)

Selected publications

1. Joseph E. Thomaz*, Alice R. Walker*, Stephen J. Van Wyck, Jan Meisner, Todd J. Martínez, and Michael D. Fayer. Proton transfer dynamics in the aprotic proton accepting solvent 1-methylimidazole. The Journal of Physical Chemistry B, 2020.

2. Alice R. Walker, Nikhil Baddam, and G. Andrés Cisneros. Unfolding pathways of hen egg-white lysozyme in ethanol. The Journal of Physical Chemistry B, 123(15):3267–3271, 2019

3. Hailey L. Gahlon, Alice R. Walker, G. Andrés Cisneros, Meindert H. Lamers, and David S. Rueda. Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant. Physical
Chemistry Chemical Physics, 20(40):26892–26902, 2018

4. Alice R. Walker, Pavel Silvestrov, Tina A. Müller, Robert H. Podolsky, Gregory Dyson, Robert P. Hausinger, and G. Andrés Cisneros. ALKBH7 variant related to prostate cancer exhibits altered
substrate binding. PLOS Computational Biology, 13(2):1–13, 2 2017

5. Eric G. Kratz, Alice R. Walker, Louis Lagardére, Filippo Lipparini, Jean Philip Piquemal, and G. Andrés Cisneros. LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. Journal of Computational Chemistry, 37(11):1019–29, 1 2016

Currently teaching

  • Chem 5600/7600 - Structure and Function of Biomolecules