"0739-1102" . . . "7"^^ . "10.1080/07391102.2012.687521" . . "First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?"@en . "Goncalves, Arlan da Silva" . "Z(MO0FVZ0000604)" . "First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?" . "1"^^ . "Ku\u010Da, Kamil" . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Matos, Karina S." . "Ramalho, Teodorico C." . "da Cunha, Elaine F. F." . . . "Wilter, Alan" . "G44" . "30" . "Franca, Tanos C. C." . . "5" . "[07A8AD9E6EAA]" . "Journal of Biomolecular Structure & Dynamics" . . "13"^^ . "We have applied a theoretical methodology, previously developed to evaluate the association and kinetic reactivation constants of oximes, comparing theoretical data obtained for human acetylcholinesterase (HsAChE) with in vitro results from Mus musculus AChE (MmAChE) previously reported in the literature. Our results, further checked by additional molecular dynamics simulations steps, showed a good correlation between the theoretical and experimental data, supporting the methodology as appropriate for prediction of thermodynamic and kinetic parameters and corroborated MmAChE as a suitable model for studies with HsAChE."@en . . "First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?"@en . "RIV/60162694:G44__/12:43874600!RIV13-MO0-G44_____" . "000308104500005" . "136678" . "RIV/60162694:G44__/12:43874600" . "We have applied a theoretical methodology, previously developed to evaluate the association and kinetic reactivation constants of oximes, comparing theoretical data obtained for human acetylcholinesterase (HsAChE) with in vitro results from Mus musculus AChE (MmAChE) previously reported in the literature. Our results, further checked by additional molecular dynamics simulations steps, showed a good correlation between the theoretical and experimental data, supporting the methodology as appropriate for prediction of thermodynamic and kinetic parameters and corroborated MmAChE as a suitable model for studies with HsAChE." . "First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?" . . . . . "neurotoxic agents; chemical mechanism of reactivation; QM/MM; acetylcholinesterase"@en . . .