Schiffer, Jamie M.; Luo, Man; Dommer, Abigail; Thoron, Gray; Pendergraft, Matthew; Santander, Mitchell; Lucero, Dolan; Pecora de Barros, Emilia; Prather, Kimberly A.; Grassian, Vicki H.; Amaro, Rommie E. (2018). Data from: Impacts of Lipase Enzyme on the Surface Properties of Marine Aerosols. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. Dataset. https://doi.org/10.6075/J0N58JKB

Publication abstract: Triacylglycerol lipases have recently been shown to be transferred from the ocean to the atmosphere in atmospheric sea spray aerosol (SSA). Lipases have the potential to alter the composition of SSA; however, the structure and properties of enzymes in the high salt, high ionic strength, and low pH conditions found in SSA have never been explored. Here, we study the dynamics of Burkholderia cepacia triacylglycerol lipase (BCL) at SSA model surfaces comprised of palmitic acid and dipalmitoylphosphatidic acid (DPPA), two commonly found lipids at SSA surfaces. Surface adsorption Langmuir isotherm experiments and all-atom explicit solvent molecular dynamics simulations together illuminate how and why BCL expands the ordering of lipids at palmitic acid surfaces the most at pH < 4 and the least in DPPA surfaces at pH 6. Taken together, these results represent a first glimpse into the complex interplay between lipid surface structure and protein dynamics within enzyme-containing aerosols.

• Time period of project: 2017-08-01 to 2018-04-20

• 2018

• Schiffer, Jamie M.

• Amaro, Rommie E.
• Dommer, Abigail
• Grassian, Vicki H.
• Lucero, Dolan
• Luo, Man
• Pecora de Barros, Emilia
• Pendergraft, Matthew
• Prather, Kimberly A.
• Santander, Mitchell
• Schiffer, Jamie M.
• Thoron, Gray

• Amaro, Rommie E.

All-atom explicit solvent molecular dynamics simulations were performed with AMBER and CHARMM Force fields. Analyses were performed in Jupyter notebooks.

• All-atom molecular dynamics
• Hygroscopicity
• Interfacial activation
• Lipase
• Membrane proteins
• Molecular dynamics
• Sea spray aerosol (SSA)

• English

Doi: https://doi.org/10.6075/J0N58JKB

Primary associated publication

• Schiffer, Jamie M.; Luo, Man; Dommer, Abigail; Thoron, Gray; Pendergraft, Matthew; Santander, Mitchell; Lucero, Dolan; Pecora de Barros, Emilia; Prather, Kimberly; Grassian, Vicki; Amaro, Rommie. Impacts of Lipase Enzyme on the Surface Properties of Marine Aerosols. The Journal of Physical Chemistry Letters. (2018). 9, 3839–3849. https://doi.org/10.1021/acs.jpclett.8b01363

Software

• CHARMM-GUI (charmm-gui.org)
• Jupyter notebooks (jupyter.org/)

Creative Commons Attribution 4.0 International Public License

• UC Regents

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2023-05-22