LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. - Eric G. Kratz; Alice R. Walker; Louis Lagardère; Filippo Lipparini; Jean-Philip Piquemal; G. Andrés Cisneros (J. Comput. Chem., 2016)

ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding. - Alice R. Walker; Pavel Silvestrov; Tina A. Müller; Robert H. Podolsky; Gregory Dyson; Robert P. Hausinger; Gerardo Andrés Cisneros (PLoS Comput. Biol., 2017)

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations. - Mark A. Hix; Alice R. Walker (J. Chem. Inf. Model., 2023)

From Docking and Molecular Dynamics to Experimental Discovery: Exploring the Hydrophobic Landscapes of Heparanase to Design Potent Inhibitors. - Hawau Abdulsalam; Mark A. Hix; Livia Philip; Kartikey Singh; Alice R. Walker; Hien M. Nguyen (J. Chem. Inf. Model., 2025)

Strategic Design of Fluorescent Perylene-Modified Nucleic Acid Monomers: Position-, Phosphorylation-, and Linker-Dependent Control of Electron Transfer. - Solomon Y. Effah; Mark A. Hix; Alice R. Walker (J. Chem. Inf. Model., 2025)