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Free-Energy Perturbation Simulation on Transition States and Redesign of Butyrylcholinesterase

✍ Scribed by Yang, Wenchao; Pan, Yongmei; Zheng, Fang; Cho, Hoon; Tai, Hsin-Hsiung; Zhan, Chang-Guo


Book ID
119204506
Publisher
Biophysical Society
Year
2009
Tongue
English
Weight
613 KB
Volume
96
Category
Article
ISSN
0006-3495

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Molecular dynamics MD simulations in conjunction with the thermodynamic cycle perturbation approach has been used to calculate relative solvation free energies for acetone to acetaldehyde, acetone to pyruvic acid, acetone to 1,1,1-trifluoroacetone, acetone to 1,1,1-trichloroacetone, acetone to 2,3-b