TY - JOUR
T1 - Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics
AU - Koca, Jaroslav
AU - Zhan, Chang Guo
AU - Rittenhouse, Robert C.
AU - Ornstein, Rick L.
PY - 2003/2
Y1 - 2003/2
N2 - A study was performed on coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. A standard nonbonded model was employed to treat the zinc ions with the commonly used charge of +2. In all the trajectories, a tightly bound water (TBW) molecule in the active site that was coordinated to the less buried zinc ion, was observed.
AB - A study was performed on coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. A standard nonbonded model was employed to treat the zinc ions with the commonly used charge of +2. In all the trajectories, a tightly bound water (TBW) molecule in the active site that was coordinated to the less buried zinc ion, was observed.
KW - Coordination number of zinc ion
KW - Molecular dynamics
KW - Phosphotriesterase
KW - Quantum mechanics
KW - Zinc-containing enzyme
UR - http://www.scopus.com/inward/record.url?scp=0037328259&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037328259&partnerID=8YFLogxK
U2 - 10.1002/jcc.10217
DO - 10.1002/jcc.10217
M3 - Article
C2 - 12548728
AN - SCOPUS:0037328259
SN - 0192-8651
VL - 24
SP - 368
EP - 378
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 3
ER -