TY - JOUR
T1 - Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation
AU - Gao, Daquan
AU - Cho, Hoon
AU - Yang, Wenchao
AU - Pan, Yongmei
AU - Yang, Guangfu
AU - Tai, Hsin Hsiung
AU - Zhan, Chang Guo
PY - 2006/1/16
Y1 - 2006/1/16
N2 - Breaking down cocaine: The transition-state simulation predicts a significantly more stable transition-state structure (see model; C: green, O: red, H: gray, N: blue, cocaine atoms: yellow) for the rate-determining first reaction step (TSI) of the (-)-cocaine hydrolysis catalyzed by a mutant of human butyrylcholinesterase (BChE). (Figure Presented).
AB - Breaking down cocaine: The transition-state simulation predicts a significantly more stable transition-state structure (see model; C: green, O: red, H: gray, N: blue, cocaine atoms: yellow) for the rate-determining first reaction step (TSI) of the (-)-cocaine hydrolysis catalyzed by a mutant of human butyrylcholinesterase (BChE). (Figure Presented).
KW - Cocaine
KW - Enzymes
KW - Molecular dynamics
KW - Protein engineering
KW - Transition states
UR - https://www.scopus.com/pages/publications/31044435861
UR - https://www.scopus.com/inward/citedby.url?scp=31044435861&partnerID=8YFLogxK
U2 - 10.1002/anie.200503025
DO - 10.1002/anie.200503025
M3 - Article
C2 - 16355430
AN - SCOPUS:31044435861
SN - 1433-7851
VL - 45
SP - 653
EP - 657
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 4
ER -