Abstract
Methods of statistical data analysis for umbrella sampling simulations of enzyme catalytic reactions were considered using guanosine triphosphate hydrolysis by the Ras-GAP protein complex as an example.
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Original Russian Text © V.A. Mironov, L.A. Lychko, M.G. Khrenova, 2016, published in Vestnik Moskovskogo Universiteta, Seriya 2: Khimiya, 2016, No. 5, pp. 303–306.
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Mironov, V.A., Lychko, L.A. & Khrenova, M.G. Methodological aspects of the calculation of the free energy profile of guanosine triphosphate hydrolysis by Ras-GAP protein complex. Moscow Univ. Chem. Bull. 71, 283–286 (2016). https://doi.org/10.3103/S0027131416050047
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DOI: https://doi.org/10.3103/S0027131416050047