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Computational Chemistry A Whole New Virtual World
COMPUTATIONAL CHEMISTRY A WHOLE NEW VIRTUAL WORLD
#UNIT FESTIVAL 2016 | CONNECTING UNICORNSJovan DrageljFreie Universitt Berlin [email protected]://de.linkedin.com/in/jdrageljhttps://www.facebook.com/jovandragelj
BerlinApril 16, 2016
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Have you heard of any famous gay scientists?2
Have you heard of any famous gay scientists?This is not enough, we need more!
Alan Turing
David K. Smith3
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Have you heard of any famous gay scientists?
Science, Technology, Engineering and Mathematicshttps://twitter.com/lgbtstemhttps://lgbtstem.wordpress.com/
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What is Computational Chemistry?5
What is Computational Chemistry?
Computer simulations and calculationsSolving chemical and biological problems
in vivo or in vitroin sillico6
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MOLECULAR MODELLING &MOLECULARDYNAMICS
QUANTUM MECHANICSCHEMINFORMATICS
What is Computational Chemistry?7
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How do we create our virtual reality?8
How do we create our virtual reality?
Insulin
Database of coordinates
3Dstructure9
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WaterboxMolecular Dynamics simulationVirtual reality in all dimensions
Applied forceRules: Force fieldHow do we create our virtual reality?10
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ICE MELTING12
What now?13
What now?
Very large amount of data to be understoodMore calculationsEnergyPhysical propertiesChemical propertiesPrograming
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Software?15
Software?Over 100 commercially available software packagesCHARMM (Molecular modelling & Molecular Dynamics)
Gaussian(Quantum mechanics)
16www.charmm.org
www.gaussian.com
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Computer power ?17
Computer power ?
CPUSupercomputers and computer clusters
GPU (CUDA)simulations
simple calculations
ANTONSmartphones18High end gear
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How is this useful?19
How is this useful?
FUNDAMENTAL RESEARCH many more like nanotechnology, material science, education etc. GAMES
PHARMACY AND MEDICINE
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Fundamental research21
Fundamental researchHow do chemical and biological systems work?What can we use this knowledge for?What happens with oxygen when we breathe?
Fuel for all our cells22
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H2O
H2OO=OO
EnergyHow does it work?If it does not work, the cell is dying!Improve its efficiencyCure diseases like cardiomyopathy, anemia etc. and even deadly Leigh syndromeMake a nanomachine that does the same jobFundamental research Molecular dynamics simulationsCytochrome c oxidase24
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Pharmacy and Medicine25
Pharmacy and MedicineMOST OF THE DISEASES HAVE REASONS HIDDEN DEEP ON THE LEVEL OF MOLECULESIdentify mechanism and cause of some disease to the very detail (huge advances in mechanism of cancer research for example )
Major role in discovery of new drugs - Drug Design
Identify reasons for drug resistance26
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DRUG DESIGN
Molecular modellingCheminformaticssaves time for new drug discoveries in yearssaves money costs in millions of eurosHuge databases of moleculesPharmacy and Medicine27
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Games28
Proteins fold into unique 3D structure and only then they can do their job
Center for Game Science, University of Washington UW Department of BiochemistryGAME WITH PROTEINShttps://fold.it/portal/GamesGOALSfold proteins for which we dont known 3D structure make new ones
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ContestsTeamsChallengesScientific publicationsFoldIt players have discovered the structure of a protein that can fight retroviruses (HIV belongs here)Games30
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AG Knapp33
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