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Transcript
Atomistic modeling of the structural components of the bloodbrain barrier Olga Glukhova, Sararov State University, Russia Olga Grishina, Sararov State University, Russia Michail Slepchenkov, Sararov State University, Russia Actuality Blood-brain barrier, which is a barrage system between the brain and blood vessels, plays a key role in the "isolation" of the brain of unnecessary information, and reduce the "noise" in the interneuron communication. It is known that the barrier function of the BBB strictly depends on the initial state of the organism and changes significantly with age and, especially in developing the "vascular accidents. Disclosure mechanisms of regulation of the barrier function will develop new ways to deliver neurotrophic drugs to the brain in the newborn. The aim of this work is the construction of atomistic models of structural components of the blood-brain barrier to reveal the mechanisms of regulation of the barrier function. Atomistic Modeling ππ (π β π0 )2 π π = Amber Force Field πππππ ππ (π β π0 )2 + + ππππππ ππ cos ππ + πΏ + 1 + π‘πππ ππππ [ πππππππ πππππ ππ ππ π΄π΄ππ πΆππ + 12 β 6 ] πππ πππ πππ The first three summations are over bonds (1-2 interactions), angles (1-3 interactions), and torsions (1-4 interactions). FORCE FIELDS FOR PROTEIN SIMULATIONS By JAY W. PONDER AND DAVID A. CASE HARLEM Molecular Modeling Package was used for atomistic modeling MARTINI COARSE-GRAINED U k ο½ Vbond ο« Vangle ο« Vdihedral ο« Vnonbond Vbond ο¨ 1 ο½ ο₯ K ki rki ο rki0 i 2 ο© 2 Vangle ο½ ο₯ M jki (cos(ο± jki ) ο cos(ο± 0jki )) 2 iοΉ j 1 Vdihedral ο½ ο₯ Π€ljki (1 ο« cos(ο£ ljki ο ο€ ljki )) i 2 ο©ο¦ ο³ οΆ1 2 ο¦ ο³ οΆ6 οΉ qi qk ik ik ο·ο· ο ο§ο§ ο·ο· οΊ ο« ο₯ Vnonbond ο½ ο₯ 4ο₯ ik οͺο§ο§ iοΉk οͺο«ο¨ rik οΈ ο¨ rik οΈ οΊο» i οΉ k 4ο°ο₯ο₯0 rik All-atomistic modeling of BBR components Biologically active domain of cadherin is a sequence of 213 amino acids. The structure of this protein was obtained in 2002 and his polnoatomnaya model stored in the Protein Data Bank (4-Boggon, TJ, Murray, J., Chappuis-Flament, S., Wong, E., Gumbiner, BM, Shapiro, L. C- cadherin ectodomain structure and implications for cell adhesion mechanisms. Journal: (2002) Science 296: 13081313). The primary structure of the antibody specific for the cadherin consisting of 784 amino acid sequenced in 2013. All-atomic structure of Cadherin Coarse-grained structure of Cadherin All-atomic structure of Cadherin All-atomic structure of anticadgerin Coarse-grained structure of Anticadherin