Hybrid QM/MM modeling of molecular probes for medical diagnosis
applications Title: Hybrid QM/MM modeling of molecular probes
for medical diagnosis applications SNIC Project: SNIC 2013/1-75
Project Type: SNAC Medium Principal Investigator: Murugan
Natarajan Arul <murugan@theochem.kth.se> Affiliation: KTH Royal
Institute of Technology Classification: 10407 10402 10403
Homepage: http://www.theochem.kth.se/people/murugan/   The
proposal aims to model and design the molecular probes using
hybrid QM/MM approaches. In particular, molecular probes are
useful in the medical diagnosis applications. Diseases in human-
beings can be diagnosed in the early stages by monitoring (i)
intracellular pH, (ii) aberrant expression of specific proteins
(iii) ionic concentrations and (iv) the population of misfolded
proteins. Optical probes which are sensitive to metals, pH
change, and have tendency to bind to specific DNA sequence,
membrane or bio-structures like fibrils can be used for this
purpose. The nature of microenvironment