The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase. - Eric A. C. Bushnell; Edvin Erdtman; Jorge Llano; Leif A. Eriksson; James W. Gauld (J. Comput. Chem., 2011)

An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R-LOX. - Eric A. C. Bushnell; James W. Gauld (J. Comput. Chem., 2013)

Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations. - Binbin Chen 004; Zhengzhong Kang; En Zheng; Yingchun Liu; James W. Gauld; Qi Wang 062 (J. Chem. Inf. Model., 2021)

Simulated Breathing: Application of Molecular Dynamics Simulations to Pulmonary Lung Surfactant. - Maksymilian Dziura; Basel Mansour; Mitchell DiPasquale; P. Charukeshi Chandrasekera; James W. Gauld; Drew Marquardt (Symmetry, 2021)