Name
Title | ||
|---|---|---|
Exploring chloride selectivity and halogenase regioselectivity of the SalL enzyme through QM/MM modeling. |
Abstract | ||
|---|---|---|
The catalytic mechanism of SalL chlorinase has been investigated by combining quantum mechanical/molecular mechanical (QM/MM) techniques and umbrella sampling simulations to compute free energy profiles. Our results shed light on the interesting fact that the substitution of chloride with fluorine in SalL chlorinase leads to a loss of halogenase activity. The potential of mean force based on DFTB3/MM analysis shows that fluorination corresponds to a barrier 13.5 kcal.mol(-1) higher than chlorination. Additionally, our results present a molecular description of SalL acting as a chlorinase instead of a methyl-halide transferase. |
Year | DOI | Venue |
|---|---|---|
2020 | 10.1021/acs.jcim.9b01079 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 60 | 2 |
ISSN | Citations | PageRank |
1549-9596 | 0 | 0.34 |
References | Authors | |
0 | 6 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Paulo Ricardo Moraes Pereira | 1 | 0 | 0.34 |
| Jéssica de Oliveira Araújo | 2 | 0 | 0.34 |
| José Rogério A Silva | 3 | 0 | 0.34 |
| Cláudio Nahum Alves | 4 | 1 | 0.70 |
| Jerônimo Lameira | 5 | 0 | 2.70 |
| Anderson Lima | 6 | 0 | 0.34 |