James W. Gauld - researchr alias

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Viewing Publication 1 - 4 from 4

2021

Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM CalculationsBinbin Chen, Zhengzhong Kang, En Zheng, Yingchun Liu, James W. Gauld, Qi Wang. jcisd, 61(10):5203-5211, 2021. [doi]

Simulated Breathing: Application of Molecular Dynamics Simulations to Pulmonary Lung SurfactantMaksymilian Dziura, Basel Mansour, Mitchell DiPasquale, P. Charukeshi Chandrasekera, James W. Gauld, Drew Marquardt. symmetry, 13(7):1259, 2021. [doi]

2013

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-LOXEric A. C. Bushnell, James W. Gauld. jcc, 34(2):141-148, 2013. [doi]

2011

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 decarboxylaseEric A. C. Bushnell, Edvin Erdtman, Jorge Llano, Leif A. Eriksson, James W. Gauld. jcc, 32(5):822-834, 2011. [doi]

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