class: center, middle ## .red[Computational Design of Artificial Molecular Machines] ### Kutay B. Sezginel ----------------------------- ### Avogadro Meeting 2018 #### August 25, 2018 --- ## Molecular Machines *An assembly of a distinct number of molecular components that are designed to perform machinelike movements (output) as a result of an appropriate external stimulation (input).* -- <div style="width: 40%; text-align: center; float:left; padding: 0px 0px 0px 0px;"> <p style="text-align:center;"><b>Kinesin</b></p> <img src="/assets/img/presentations/molssi/kinesin-walker.gif" height=250> </div> -- <div style="width: 60%; text-align: center; float:left; padding: 0px 0px 0px 0px;"> <p style="text-align:center;"><b>RNA Polymerase</b></p> <img src="/assets/img/presentations/molssi/rna-polymerase-animation.gif" height=250> </div> --- ## Research Project .red[**Developing a computer-aided design tool to build and study artificial molecular machine systems at different length scales.**] -- ### Artificial Molecular Machines <p align="center"><img src="/assets/img/presentations/molssi/amms-rb.png" height=320></p> --- ## Nanocars .col2[<p align="center"><img src="/assets/img/presentations/avogadro/Nanocar2.png" height=200></p>] .col2[<p align="center"><img src="/assets/img/presentations/avogadro/nanocar-feringa.png" height=200></p>] -- <p align="center"><img src="/assets/img/presentations/avogadro/nanocar-light.gif" height=250></p> --- class: center **Body Parts - Wheels / Chassis** <p align="center"><img src="/assets/img/presentations/avogadro/nanocar-bodyparts.png" height=230></p> -- **Nanocar Assembly** <p align="center"><img src="/assets/img/presentations/avogadro/nanocar-assembly.png" height=310></p> --- class: center, middle <div style="height: 600px; width: 800px;" class='viewer_3Dmoljs' data-datatype='xyz' data-backgroundcolor='0xffffff' data-href='/assets/molecules/NC1_Au111.xyz' data-style='stick'> </div> --- ## Audience - Academia (Experimental & Computational) -- - Outreach and education (high school students and undergraduates) -- - Nanocar racers <p align="center"><img src="/assets/img/presentations/molssi/nanocar-race-2017.jpg" height=300></p> --- ## Timeline .col2L[ - **Geometric operations to assemble Nanocars** - Manipulating/connecting wheel and chassis sizes - Placing nanocars on surfaces - **Nanocar parts library** - Experimental & hypothetical - **Energetic calculations and force field assignment** - Surface interaction energy - Topological analysis and simulation setup - **UI Integration** - Interactive Nanocar builder ] .col2[<div class="github-card" data-github="kbsezginel/angstrom" data-width="300" data-height="153" data-theme="default"></div>] --- class: center, middle # <div class="font-effect-anaglyph">Thank you!<div> --------------------------- .col2[<p align="center"><img src="/assets/img/presentations/molssi/MolSSI-logo.jpg" height=100></p>] .col2[## WilmerLab]