Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics
2010 ◽
Vol 132
(21)
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pp. 7549-7555
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1996 ◽
Vol 100
(7)
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pp. 2535-2545
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2012 ◽
Vol 116
(2)
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pp. 832-838
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2014 ◽
Vol 35
(8)
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pp. 657-671
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2016 ◽
Vol 16
(14)
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pp. 1112-1124
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2001 ◽
Vol 114
(15)
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pp. 6925-6936
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Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions
1996 ◽
Vol 105
(6)
◽
pp. 2236-2246
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