CMSP Seminar Series @ICTP Stasi Seminar Rm Thursday 19 April 11am - A.MAGISTRATO

[CM Section]

ICTP Seminar Series in Condensed Matter and Statistical Physics
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Thursday 19 Aprilat 11:00 a.m.

Luigi Stasi Seminar Room, first floor, ICTP Leonardo building
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Speaker:
Alessandra MAGISTRATO (CNR-IOM, SISSA, Trieste)

Title:
Computational Studies of Biological Systems Related to
Human Diseases

Abstract:
Computational biology is playing an ever-increasing important role
in understanding theatomistic level details of complex biological
processes, rationalizing mechanisms andpredicting novel aspects,
which are inaccessible, yet complementary, to experiments andidentify
novel drugs to interfere with biological mechanisms leading to diseases’
onset. Thisfield evolves extremely fast, so that microsecond/millisecond
time-scale simulations arenowadays routinely performed to follow the
dynamics of biological systems containing up tomillions of atoms. In this
talk, multi-scale simulations ranging from force field moleculardynamics
to hybrid quantum-classical (QM/MM) simulations, in combination with free
energytechniques, will enlighten the molecular mechanisms of complex
biological processes rangingfrom (i) the splicing mechanism in 
self-splicing
ribozymes up to the eukaryotic spliceosome[1,2], (ii) membrane anchored
enzymes metabolizing hormones [3], and finally, (iii) to signaltransmission
in nuclear receptors and their polymorphic variants [4].

[1] Casalino L., Palermo G., Rothlisberger U., Magistrato A. ‘Who Activates
the Nucleophile in RibozymeCatalysis? An Answer from the Splicing Mechanism
of Group II Introns’ J. Am. Chem. Soc. (2016) 138 (33),
10374–10377 (Cover Picture)

[2] Casalino L., Palermo G., Abdurakhmonova N., Rothlisberger U.,
Magistrato A. ’Development of Site-specificMg2+-RNA force field parameters:
a Dream or a Reality? Guidelines from combined Molecular Dynamics and
Quantum Mechanics Simulations’ J. Chem. Theor. Comput. (2017) 13
(1), 340-352

[3] Magistrato, A.; Sgrignani, J.; Krause, R.; Cavalli A.; Single or 
multiple
accesschannels to the CYP450sactive site? An answer from free energy
  simulations ofthe human aromatase enzyme. J Phys Chem Lett 2017,
8(9), 2036-2042

[4] M Pavlin, A Spinello, M Pennati, N Zaffaroni, S Gobbi, A Bisi, G 
Colombo,
Magistrato A A ComputationalAssay of Estrogen Receptor α Antagonists
Revealsthe Key Common Structural Traits of Drugs EffectivelyFighting
Refractory BreastCancers Scientific reports 2018, 8 (1), 649

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