Calculation of the magnetic resonance isotropy tensors of the nucleus of POPC phospholipid bilayers in a cell membrane

A. Elsagh, K. Zare, M. Monajjemi


Importance of membrane phospholipids and their various applications in various sciences and industries including chemistry and biochemistry, chemical sensors and treatment of diseases and effective delivery of drugs and materials through cellular membrane is clear. Investigation of the NMR parameters including isotropy of the isotropic value (σiso), anisotropy chemical shift (σaniso), reduced anisotropy (δ), asymmetric parameter (η) of the anisotropy parameter (Δσ) and skew parameter (Ҡ) enables the recognition of target active centers. Phospholipid structure was optimized using calculation of molecular mechanics and quantum mechanics. Then, using ab initio calculations, factors of NMR chemical isotropy tensor were calculated for membrane phospholipids. According to results, it was found out that carbon no. 2 bonded to nitrogen and after that, no. 32 carbon atom bonded to the oxygen have most contribution to the dynamics movements of phospholipid in membrane. It can be concluded that high electronegativity of the nitrogen and oxygen plays an important role in sensitivity of the phospholipid carbons. Increased number of electronegative agents in the phospholipid results in better control of the dynamic role of the membrane. Evaluation of the NMR parameters of phospholipid structure led to recognition of the active centers and owing to the mutual effect of these centers, transfer and exchange in these active sites and if agents similar to the human’s genetic structure are taken into account for transfer and exchange, they can be very useful and rapid transmitters for delivery of drugs to the target cells.


Importance of membrane phospholipids and their various applications in various sciences and industries including chemistry and biochemistry, chemical sensors and treatment of diseases and effective delivery of drugs and materials through cellular membrane

Full Text:



Alam, T.M., Liao, Z., Nyman, M., Yates, J. (2016). Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of 1H Magic-Angle Spinning NMR Spectroscopy. The Journal of Physical Chemistry C, 120(19), 0675–10685.

Alam, T.M., Jenkins, J.E. (2012). HR-MAS NMR Spectroscopy in Material Science. INTECH.

Alam, T.M. (1998). Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts. United States. doi: 10.2172/833

Alam, T.M. (1970). Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors. Cite Seer.

Amara, P., Field, M.J. (2003). Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method. Theoretical Chemistry Accounts, 109, 43-52.

Anishkin, A., Sukharev, S., Colombini, M. (2006). Searching for the molecular arrangement of trans membrane ceramide channels. Biophysical Journal, 90(7), 2414-2426.

Brown, J.M.F. (1996). Membrane structure and dynamics studied with NMR spectroscopy, in Biological membranes: A molecular perspective from computation and experiment, Ed. By Merz, K.M., Roux, B. (Birkhauser, Boston).

Elsagh, A., Zare, K., Monajjemi, M. (2016). An electrochemical study of POPC phospholipid bilayers in a cell membrane. Oriental Journal of Chemistry, 32(5), 2585-2598.

Elsagh, A., Jalilian, H.R., Kianpour, E., Gazi Mokri, H.S., Rajabzadeh, M., Moosavi, M.S., Ghaemi Amiri, F., Monajjemi, M. (2015a). The electrical properties and band structure study of (7,0) @ (14,0) Double wall zinc oxide nanotubes (DWZnONTs). Journal of computational and theoretical nanoscience, 12, 4211-4218.

Elsagh, A., Jalilian, H.R., Ilkhani, A.R. (2015b). The Interaction of Single Walled Carbon Nanotube (SWCNT) with Phospholipids Membrane: in Point View of Solvent Effect. Oriental Journal of Chemistry, 31(1), 223-229.

Elsagh, A., Zare, K. (2014). NBO, NQR, and NMR Investigation of Calix-Aren Family in Point View of Nano-drug Delivery: A Monte Carlo and QM/MM Study. 3rd International Conference on Computation for Science and Technology. Bali, Indonesia. 23-25 September.

Friesner, R., Guallar, V. (2005). Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annual Review of Physical Chemistry, 56, 389-427.

Gao, J., Truhlar, D. (2002). Quantum mechanical methods for enzyme kinetics. Annual Review of Physical Chemistry, 53, 467-505.

Gendron, F., Autschbach, J. (2016). Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f 1 vs 5f 2Actinides. Journal of Chemical Theory and Computation, 12(11), 5309-5321.

Hazime, S., Isao, A., Ayyalusamy, R. (2010). Chemical Shift Tensor-the Heart of NMR: Insights into Biological Aspects of Proteins. Progress in Nuclear Magnetic Resonance Spectroscopy, 57(2), 181-228.

Hou, G.J., Paramasivam, S., Yan, S., Polenova, T., Vega, A.J. (2013). Multidimensional Magic Angle Spinning NMR Spectroscopy for Site-Resolved Measurement of Proton Chemical Shift Anisotropy in Biological Solids. Journal of the American Chemical Society, 135, 1358–1368.

Jensen, F. (2001). Introduction to computational chemistry. Wiley, New York, USA.

Klahn, M., Braun-Sand, S., Rosta, E., Warshel, A. (2005). On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimi-zation approaches for studies of enzymatic reactions. The Journal of Physical Chemistry B, 109, 15645-15650.

Looish, H., Berk, A., Kaiser, C.A., Krieger, M., Scott, M.P., Bretscher, A., Ploegh, H. (2007). Molecular Cell Biology. W.H. Freeman, New York, USA.

Pandey, M.K., Yarava, J.R., Zhang, R., Ramamoorthy, A., Nishiyama. Y. (2016). Proton-detected 3D15N/1H/1H isotropic/anisotropic/isotropic chemical shift correlation solid-state NMR at 70 kHz MAS. Solid State Nuclear Magnetic Resonance. 76-77, 1–6.

Senn, H.M., Thiel, W. (2009). QM/MM methods for biomolecular systems. Angewandte Chemie International Edition, 48, 1198-1229.

ShakibayiFar, J., Ziglari, A., Sayadian, M., Shahriari, S., Khalilimofrad, M.S., Malakian, F., Elsagh, A., Mollaamin, F. (2015). Drug Delivery and NMR Tensors Studies of Methamphetamine and Carbon-Nanotube Binding. Journal of computational and theoretical nanoscience, 12(11), 4158-4165.

Widdifield, C.M., Schurko, R.W. (2009). Understanding Chemical Shielding Tensors Using Group Theory, MO Analysis, and Modern Density-Functional Theory. Concepts in Magnetic Resonance Part A: Bridging Education and Research, 34(2), 91–123.

Young, D.C. (2001). Solvation Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems. Wiley, New York, USA.


Article Metrics

Metrics Loading ...

Metrics powered by PLOS ALM


  • There are currently no refbacks.

Since April 2018 Journal changed the editorial policy and starts to be published exclusively in English, and changed its main site into


Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.

© 2017 Ukrainian Journal of Ecology. ISSN 2520-2138