1.
Biochemistry
; 60(46): 3413-3415, 2021 11 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34080833
Assuntos
Hidrolases de Triester Fosfórico/ultraestrutura , Domínio Catalítico , Cristalografia por Raios X/história , História do Século XX , Humanos , Agentes Neurotóxicos/metabolismo , Organofosfatos/metabolismo , Hidrolases de Triester Fosfórico/metabolismo , Multimerização Proteica , Estrutura Quaternária de Proteína , Relação Estrutura-Atividade
2.
Methods Enzymol
; 607: 3-51, 2018.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30149862
RESUMO
Recent years have seen an explosion of interest in understanding the mechanisms of phosphate ester hydrolysis in biological systems, using a range of computational approaches, each with different advantages and limitations. In this contribution, we present the empirical valence bond (EVB) approach as a powerful tool for modeling biochemical reactivity, using the example of organophosphate hydrolysis by diisopropyl fluorophosphatase as our model reaction. We walk the reader through the protocol for setting up and performing EVB simulations, as well as key technical considerations that need to be taken into account. Finally, we provide examples of the applications of the EVB approach to understanding different experimental observables.