Greece. A place to be.

Random View in Greece. Get used to it, because it's that beautiful everywhere here.

Choosing Greece and BRFAA, Zoe Cournia lab, for my PRACE Summer of HPC destination was probably one of the best decisions of my life. To be honest, the project was pretty difficult sometimes and I had a few days of

Posted in Blogs 2015 Tagged with: , , , , ,

What’s in a virtual screening dataset?

In my previous blogpost, I explained the main objectives of my project. During these weeks, I have focused towards the data analysis side of HPC rather than working on optimizing a program that runs on a super computer. I have been working to

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This is happening!

According to a plan, last week I’ve finally started my first proper simulation. That means, that upcoming one will finally be more chilled (hopefully). I transferred the files from Maestro to Gromacs, solvated, added ions, minimized, equilibrated (see tutorial, but

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Selecting the true magical bullets

In the early 20th century, Paul Ehrlich laid the intelectual foundation of modern drug-design research through his inspirational concept of ‘magical bullets’. These ‘bullets’ are small chemical compounds with the ability to bind to biological targets, such as proteins or nucleic acids,

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How to prepare MD simulation? Halfway in Athens.

My enzyme is ready for further steps!

First month has already passsed. That was really fast. But that is what happens when you have limited time for unlimited activities – which Greece for sure gives you, and which, for sure gives you a project in Molecular Dynamics

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Summer of HPC in Athens

When we got invited to SoHPC, both of us were very excited. Samanta was sitting with friends in a bar when she received an e-mail and celebrated it immediately. Juan had just woken up (cultural differences, am I right?) but

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