コンテンツへスキップ
Merck
  • Structural and dynamic features of Candida rugosa lipase 1 in water, octane, toluene, and ionic liquids BMIM-PF6 and BMIM-NO3.

Structural and dynamic features of Candida rugosa lipase 1 in water, octane, toluene, and ionic liquids BMIM-PF6 and BMIM-NO3.

The journal of physical chemistry. B (2013-02-08)
Patrick R Burney, Jim Pfaendtner
要旨

Ionic liquids (ILs) and organic chemicals can be used as solvents in biochemical reactions to influence the structural and dynamic features of the enzyme, sometimes detrimentally. In this work we report the results for molecular dynamics simulations of Candida rugosa lipase (CRL) in ILs BMIM-PF6 and BMIM-NO3, as well as organic solvents toluene and octane in an effort to explore the role of solvent on the structure and dynamics of an enzyme known to be active in many nonaqueous media. Simulations of CRL in water were also included for comparison, bringing the aggregate simulation time to over 2.8 μs. At both 310 and 375 K the ILs significantly dampen protein dynamics and trap the system near its starting structure. Structural changes in the enzyme follow the viscosity of the solvent, with the enzyme deviating from its initial structure the most in water and the least in BMIM-PF6. Interactions between the enzyme surface and the solvent in the IL simulations show that contacts are dominated by the IL anion, which is ascribed to a broader spatial distribution of positively charged protein residues and reduced mobility of the cation due to the size of the imadazolium ring.

材料
製品番号
ブランド
製品内容

Sigma-Aldrich
トルエン, ACS reagent, ≥99.5%
Sigma-Aldrich
トルエン, suitable for HPLC, 99.9%
Sigma-Aldrich
トルエン, HPLC Plus, for HPLC, GC, and residue analysis, ≥99.9%
Sigma-Aldrich
トルエン, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., ≥99.7% (GC)
Sigma-Aldrich
オクタン, reagent grade, 98%
Sigma-Aldrich
トルエン, ACS reagent, ≥99.5%
Sigma-Aldrich
トルエン, Laboratory Reagent, ≥99.3%
Sigma-Aldrich
トルエン, anhydrous, 99.8%
Supelco
トルエン 溶液, certified reference material, 5000 μg/mL in methanol
Sigma-Aldrich
トルエン, SAJ first grade, ≥99.0%
Sigma-Aldrich
トルエン, ACS reagent, ≥99.5%
Sigma-Aldrich
トルエン, JIS special grade, ≥99.5%
Sigma-Aldrich
オクタン, electronic grade, ≥99.999% metals basis, ≥99% (CP)
Sigma-Aldrich
オクタン, anhydrous, ≥99%
Supelco
トルエン, analytical standard
Supelco
オクタン, analytical standard
Supelco
トルエン, Pharmaceutical Secondary Standard; Certified Reference Material
Sigma-Aldrich
トルエン, JIS 300, for residue analysis, ≥99.8%
Sigma-Aldrich
トルエン, suitable for HPLC, ≥99.9%
Sigma-Aldrich
トルエン, JIS 1000, for residue analysis, ≥99.8%