Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations
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We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>
2019 ◽
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2012 ◽
Vol 110
(9-10)
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pp. 875-883
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2019 ◽
Vol 65
(3)
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pp. 1358-1368
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1998 ◽
Vol 297
(3-4)
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pp. 205-210
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2004 ◽
Vol 126
(21)
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pp. 6816-6824
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2009 ◽
Vol 11
(26)
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pp. 5331
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