Jeff Comer

Jeffrey Robert ComerAssociate Professor of Physiology

and Molecular Biophysics


B.S. Physics, University of Akron
Ph.D. Physics, University of Illinois at Urbana-Champaign


Phone: 785-532-6311


The Comer group uses molecular dynamics simulations, free energy calculation techniques, and other computational methods to design molecules for medical and biotechnology applications. Two current directions are design of therapeutic peptides for cancer immunotherapy and design of peptides that fold and self-assemble at interfaces between nanomaterials and water.

Group webpage:


Selected Publications

Design of Therapeutic Peptides and Drugs

Ishiguro S, Upreti D, Bassette M, Azhagiya Singam ER, Thakkar R, Loyd M, Inui M, Comer J, Tamura M (2022) Local immune checkpoint blockade therapy by an adenovirus encoding a novel PD-L1 inhibitory peptide inhibits growth of colon carcinoma in immunocompetent mice. Transl Oncol 16(101337). doi:

Xing H, Rodger A, Comer J, Picco AS, Huck-Iriart C, Ezell EL, Conda-Sheridan M (2022) Urea-modified self-assembling peptide amphiphiles that form well-defined nanostructures and hydrogels for biomedical applications. ACS Appl Bio Mater doi:

Preciado LM, Pereañez JA, Comer J (2020) Potential of matrix metalloproteinase inhibitors for the treatment of local tissue damage induced by a type P-I snake venom metalloproteinase. Toxins 12(1):8.

Preciado LM, Pereañez J, Azhagiya Singam ER, Comer J (2018) Interactions between triterpenes and a P-I type snake venom metalloproteinase: Molecular simulations and experiments. Toxins 10(10):397. doi:


Adsorption and Self-Assembly at Nanomaterial–Water Interfaces

Legleiter J, Thakkar R, Velásquez-Silva A, Miranda-Carvajal I, Whitaker S, Tomich J, Comer J (2022) Design of peptides that fold and self-assemble on graphite. J Chem Inf Model. doi:

Thakkar R, Gajaweera S, Comer J (2022) Organic contaminants and atmospheric nitrogen at the graphene–water interface: A simulation study. Nanoscale Adv 4:1741–1757. doi:

Uhlig MR, Benaglia S, Thakkar R, Comer J, Garcia R (2021) Atomically resolved interfacial water structures on crystalline hydrophilic and hydrophobic surfaces. Nanoscale 13:5275–5283. doi:

Azhagiya Singam ER, Zhang Y, Magnin G, Miranda-Carvajal I, Coates L, Thakkar R,

Poblete H, Comer J (2019) Thermodynamics of adsorption to graphenic surfaces from aqueous solution. J Chem Theory Comput 15(2):1302–1316. doi:

Comer J, Chen R, Poblete H, Vergara-Jaque A, Riviere JE (2015) Predicting adsorption affinities of small molecules on carbon nanotubes using molecular dynamics simulation. ACS Nano 9(12):11761–11774. doi:


Protein–Ligand Interaction

Comer J, Bassette M, Burghart R, Loyd M, Ishiguro S, Azhagiya Singam ER, Vergara-Jaque A, Nakashima A, Suzuki K, Geisbrecht BV, Tamura M (2021) Beta-1,3 oligoglucans specifically bind to immune receptor CD28 and may enhance T cell activation. Int J Mol Sci 22(6):3124. doi:

Vergara-Jaque A, Palma-Cerda F, Lowet AS, de la Cruz Landrau A, Poblete H, Sukharev A, Comer J, Holmgren M (2019) A structural model of the inactivation gate of voltage activated potassium channels. Biophys J 117:1–11. doi:

Alarcon EI, Poblete H, Roh H, Couture JF, Comer J, Kochevar IE (2017) Rose bengal binding to collagen and tissue photobonding. ACS Omega 2(10):6646–6657. doi:

Vergara-Jaque A, Fong P, Comer J (2017) Iodide binding in sodium-coupled cotransporters. J Chem Inf Model 57(12):3043–3055. doi:


Passive Transport through Cell Membranes

Tse CH, Comer J, Chu SKS, Wang Y, Chipot C (2019) Affordable membrane permeability calculations: Permeation of short-chain alcohols through pure-lipid bilayers and a mammalian cell membrane. J Chem Theory Comput 15(5):2913–2924. doi:

Tse CH, Comer J, Wang Y, Chipot C (2018) Link between membrane composition and permeability to drugs. J Chem Theory Comput 14(6):2895–2909. doi:

Comer J, Schulten K, Chipot C (2017) Permeability of a fluid lipid bilayer to short-chain alcohols from first principles. J Chem Theory Comput 13(6):2523–2532. doi:

Chipot C, Comer J (2016) Subdiffusion in membrane permeation of small molecules. Sci Rep 6:35913. doi: