Molecular Dynamics Studies of the STAT3 Homodimer: DNA Complex: Relationships between STAT3 Mutations and Protein-DNA Recognition. - Jarmila Husby; Alan K. Todd; Shozeb M. Haider; Giovanna Zinzalla; David E. Thurston; Stephen Neidle (J. Chem. Inf. Model., 2012)

In silico drug repositioning of FDA-approved drugs to predict new inhibitors for alpha-synuclein aggregation. - Sedighe Sadat Jafaripour; Sajjad Gharaghani; Elmira Nazarshodeh; Shozeb Haider; Ali Akbar Saboury (Comput. Biol. Chem., 2020)

Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites. - Eunice Cho; Margarida Rosa; Ruhi Anjum; Saman Mehmood; Mariya Soban; Moniza Mujtaba; Khair Bux; Syed Tarique Moin; Mohammad Tanweer; Sarath Dantu; Alessandro Pandini; Junqi Yin; et al. (J. Chem. Inf. Model., 2021)

Deciphering the Coevolutionary Dynamics of L2 β-Lactamases via Deep Learning. - Yu Zhu; Jing Gu; Zhuoran Zhao; A. W. Edith Chan; Maria F. Mojica; Andrea M. Hujer; Robert A. Bonomo; Shozeb M. Haider (J. Chem. Inf. Model., 2024)

Evolutionary Dynamics and Functional Differences in Clinically Relevant Pen β-Lactamases from Burkholderia spp. - Jing Gu; Pratul K. Agarwal; Robert A. Bonomo; Shozeb M. Haider (J. Chem. Inf. Model., 2025)

Conformational Landscape of the Di- and Tripeptide Permease A Transport Cycle. - Afshaan Kathrene Singh; Shruti Apurva; Khadiza J. Tazally; Chelsea K. D'Costa; Bala K. Prabhala; Shozeb Haider (J. Chem. Inf. Model., 2025)