BioCliComp: A computational platform for mutagenesis: from BIO through CLInics to COMPutational predictions

To better understand the macroscopic effect of pathology is necessary to investigate in the microscopic world of molecules; this approach leads to explain the mechanism of action which facilitates to find a cure. Performing experiments at the molecular level is expensive and, nowadays computational techniques and infrastructures rose to successfully assist the experimentalists in their analysis. Molecular dynamics [1,2] is a powerful computational tool that can simulate the motions of the atoms during time. It is used to study the motions of bio-molecules. Furthermore, it is applied to both predicting and understanding complex molecular mechanism. Molecular dynamics simulations can be efficiently practiced to correlate experimental (biochemical, cellular, clinical) data. We apply large-scale molecular dynamics simulations to perform in silico mutagenesis studies on molecular targets involved in: hematological dysfunctions and diseases (ex. GPIbα, FXI, FVII), immunology (CD25), oncology (CK2, B-Raf). Girolami et al. published in 2011 an in silico mutagenesis analysis of FXI of 25 patients [3]. The study correlates clinical data to molecular modeling, particularly to molecular dynamics. Our models have the aim to explain at the molecular level the pathological role of the mutations identified by clinicians. References [1] A. Cristiani, M. Floris, S. Moro et al., Future Med Chem. 2011 Jun, 3(8), 923-931. [2] M. J. Harvey and G. De Fabritiis, J. Chem. Theory Comput., 2009, 5, 2371–2377. [3] A. Girolami, A. Cristiani et al., Eur J Haematol., 2012, 88(3), 229-236.

@InProceedings{Cri12,
  author       = {Cristiani, A.},
  title        = {BioCliComp: A computational platform for mutagenesis: from BIO through CLInics to COMPutational predictions},
  booktitle    = {Collana seminari interni 2012},
  number       = {20120423},
  month        = {april},
  year         = {2012},
  keywords     = {Mutagenesis, computational biology, molecular dynamics, clinical studies },
  url          = {https://publications.crs4.it/pubdocs/2012/Cri12},
}