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- W4220762570 endingPage "2297" @default.
- W4220762570 startingPage "2286" @default.
- W4220762570 abstract "We developed force field parameters for fluorinated, aromatic amino acids enabling molecular dynamics (MD) simulations of fluorinated proteins. These parameters are tailored to the AMBER ff15ipq protein force field and enable the modeling of 4, 5, 6, and 7F-tryptophan, 3F- and 3,5F-tyrosine, and 4F- or 4-CF3-phenylalanine. The parameters include 181 unique atomic charges derived using the implicitly polarized charge (IPolQ) scheme in the presence of SPC/Eb explicit water molecules and 9 unique bond, angle, or torsion terms. Our simulations of benchmark peptides and proteins maintain expected conformational propensities on the μs time scale. In addition, we have developed an open-source Python program to calculate fluorine relaxation rates from MD simulations. The extracted relaxation rates from protein simulations are in good agreement with experimental values determined by 19F NMR. Collectively, our results illustrate the power and robustness of the IPolQ lineage of force fields for modeling the structure and dynamics of fluorine-containing proteins at the atomic level." @default.
- W4220762570 created "2022-04-03" @default.
- W4220762570 creator A5004995359 @default.
- W4220762570 creator A5029475330 @default.
- W4220762570 creator A5072792494 @default.
- W4220762570 date "2022-03-30" @default.
- W4220762570 modified "2023-10-18" @default.
- W4220762570 title "Development and Validation of Fluorinated, Aromatic Amino Acid Parameters for Use with the AMBER ff15ipq Protein Force Field" @default.
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