1.
J Phys Chem B
; 114(11): 4005-9, 2010 Mar 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20192256
RESUMO
Quantum chemistry computations have been used to investigate the possibility of a Pb(2+)/Ca(2+) substitution in the three calcium sites of the synaptotagmin enzyme. Provided explicit cation solvation is taken into account, it is shown that the substitution is energetically feasible and induces a strong reorganization of the Ca(2+)-coordinating sites, which may preclude the enzyme for any efficient role when lead poisoning occurs.