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James W. Gauld

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Journal Articles

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2021
[j4]
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  - journals/jcisd/ChenKZLGW21
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  - https://dblp.org/rec/journals/jcisd/ChenKZLGW21
Binbin Chen, Zhengzhong Kang, En Zheng, Yingchun Liu, James W. Gauld, Qi Wang:
Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations. J. Chem. Inf. Model. 61(10): 5203-5211 (2021)
[j3]
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  - journals/symmetry/DziuraMDCGM21
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Maksymilian Dziura, Basel Mansour, Mitchell DiPasquale, P. Charukeshi Chandrasekera, James W. Gauld, Drew Marquardt:
Simulated Breathing: Application of Molecular Dynamics Simulations to Pulmonary Lung Surfactant. Symmetry 13(7): 1259 (2021)
2013
[j2]
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  - journals/jcc/BushnellG13
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Eric A. C. Bushnell, James W. Gauld:
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. J. Comput. Chem. 34(2): 141-148 (2013)
2011
[j1]
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Eric A. C. Bushnell, Edvin Erdtman, Jorge Llano, Leif A. Eriksson, James W. Gauld:
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. J. Comput. Chem. 32(5): 822-834 (2011)

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