Document Type : Editorial

Author

Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran

10.33945/SAMI/AJCB.2020.1.1

Abstract

Recent developments in computer hardware and software, in addition to modern algorithms, have led to new era of scientific laboratories; called Lab-in-Silico. The simulation protocols have been evaluated for several types of chemical matters and reactions to simulate the real systems in the computers. There is no doubt in the importance of efforts in the experimental chemical laboratories to yield novel materials, but the simulation processes could push ideas into products at the higher accuracy. Knowledge about what happens during the reactions and the corresponding mechanisms is always an important task for those scientists working on the mystery of chemistry. 

Graphical Abstract

Lab-in-Silico Insights

Keywords

Main Subjects

  1. Haack S. Trial and error: the Supreme Court’s philosophy of science. Am. J. Pub. Health 2005;95:66–73.
  2. Millar AJ, Urquiza U, Freeman PL, Hume A, Plotkin GD, Sorokina O, Zardilis A, Zielinski T. Practical steps to digital organism models, from laboratory model species to ‘Crops in silico. J. Exp. Bot. 2019;70:2403–2418.
  3. Poroikov VV. Computer–aided drug design: from discovery of novel pharmaceutical agents to systems pharmacology. Biomed. Khimi. 2020;66:30–41.
  4. Mirzaei M, Hadipour NL, Ahmadi K. Investigation of C–H…O=C and N–H…O=C hydrogen–bonding interactions in crystalline thymine by DFT calculations of O–17, N–14 and H–2 NQR parameters. Biophys. Chem. 2007;125:411–415.
  5. Soleimani M, Mirzaei M, Mofid MR, Khodarahmi G, Rahimpour SF. Lactoperoxidase inhibition by tautomeric propylthiouracils. Asian J. Green Chem. 2020;4:1–10.
  6. Behzadi H, Hadipour NL, Mirzaei M. A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of α–glycine. Biophys. Chem. 2007;125:179–183.
  7. Samadi Z, Mirzaei M, Hadipour NL, Khorami SA. Density functional calculations of oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors to study hydrogen bonding properties of peptide group (O=C–NH) in crystalline acetamide. J. Mol. Graph. Model. 2008;26:977–981.
  8. Nouri A, Mirzaei M. DFT calculations of B–11 and N–15 NMR parameters in BN nanocone. J. Mol. Struct. THEOCHEM. 2009;913:207–209.
  9. Mirzaei M. The NMR parameters of the SiC–doped BN nanotubes: a DFT study. Physica E 2010;42:1954–1957.
  10. Mirzaei M, Mirzaei M. The C–doped AlP nanotubes: A computational study. Solid State Sci. 2011;13:244–250.
  11. Nazemi H, Mirzaei M, Jafari E. Antidepressant activity of curcumin by monoamine oxidase–A inhibition. J. Adv. Chem. B 2019;1:3-9.