Alice Rachel Walker (fg3012)

University information

Title: Assistant Professor
Unit: Chemistry
Department: College of Liberal Arts & Science

Contact information

College of Liberal Arts and Sciences



Title: Assistant Professor

Office: Chem 325

Lab: Chem 379

Curriculum Vitae: 113914 1690481387 file
Social Media:
Research interest(s)/area of expertise:

Theoretical/Computational Chemistry

Physical Chemistry


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.

Education – Degrees, Licenses, Certifications: PhD in Physical Chemistry from University of North Texas B.S. in Chemistry from University of Michigan_Dearborn
Awards and grants:

Ebbing Faculty Development Award, Wayne State University (2023)
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. Solomon Yamoah Effah*, W. K. D. N. Kaushalya*, Mark A. Hix, and Alice R. Walker. Computational investigations of the excited state dynamics and quenching mechanisms of polycyclic aromatic hydrocarbon DNA adducts in solution. Electron. Struct. 2022, 4, 044003.

2. Joseph Wakpal, Vishaka Pathiranage, Alice R. Walker, and Hien M. Nguyen. Rational design and expedient synthesis of heparan sulfate mimetics from natural aminoglycosides for structure and activity relationship studies. Angew. Chem. Int. Ed., 2023, e202304325.

3. Whitney S.Y. Ong*, Ke Ji*, Vishaka Pathiranage*, Caden Maydew, Kiheon Baek, Rhiza Lyne E. Villones, Gabriele Meloni, Alice R. Walker, and Sheel Dodani. Angew. Chem. Int. Ed. 2023, e202302304.

4. Ashlyn R. Murphy, Mark A. Hix, and Alice R. Walker. Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations. ChemBioChem 2023, e202200799. Featured on the front cover of ChemBioChem and as VIP:

5. Mark A. Hix and Alice R. Walker. AutoParams: An automated web-based tool to generate force field parameters for molecular dynamics simulations. J. Chem. Inf. Model. 2023, 63, 20, 6293-6301.

6. Christina H. McCulley and Alice R. Walker. Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics. J. Phys. Chem. B. 2023, 127(43), 9248-9257.

Alice Rachel Walker

Courses taught by Alice Rachel Walker

Winter Term 2024

Fall Term 2023

Winter Term 2023

Fall Term 2022

Winter Term 2022

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