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RESEARCH @ LIGHT-N-RING
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Facilities
University of Zagreb, Faculty of Pharmacy and Biochemistry
• FarmInova lab @ Center for Translational Research and Innovation in Pharmacy
• Thermodynamic lab @ Department of General and inorganic Chemistry
• Kinetics lab @ Department of Physical Chemistry
• NMR lab @ Department of Organic Chemistry
• EPR lab @ Department of Biophysics
University of Zagreb, University Computing Centre (SRCE)
• Isabella Cluster @ SRCE
Main building of the University of Zagreb, Faculty of Pharmacy and Biochemistry. Host of the LIGHT-N-RING project.
Equipment used by the LIGHT-N-RING project
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Equipment
University of Zagreb, Faculty of Pharmacy and Biochemistry
• OLIS RSM 1000 spectrophotometer with U.S.A. stopped-flow system
• Varian INOVA 400 NMR spectrometer with flow probe
• Bruker Elexsys E500 EPR spectrometer with flow probe
• FPLC (Äkta) chromatograph
• CHI 600E potentiostat
• Biologic SFM-3000/Q rapid quench-flow system with optical delay line
• Computer cluster sw.pharma.hr
• Q-Chem 5.3/6.0 with BrianQC 1.2/1.3
University of Zagreb, University Computing Centre (SRCE)
• Gaussian 16
• ORCA 4.5
• Pcmodel
• IQmol
Equipment used by the LIGHT-N-RING project
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Code
Developed computational tools
• xyz_s bash-script
• kick.science web-script
• ninfe.science web-script
• sw.pharma.hr cluster web-page
• SteriXYZ & SambVca web-script for steric parameter and buried volume calculation
Github-page
-- in development --
• TrajectSCAN trajectory visualisation and automatic isomer analysis
• RSE & BDE radical stabilisation and bond dissociation energies
