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Detecting micro domains in model membranes with APL@VORO

1/26/2015

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APL@Voro is a program developed to aid in the analysis of Molecular dynamics trajectories of lipid bilayer simulations. Initially designed to work with GROMACS trajectory files, it may be used also with other trajectories if they are converted to Gromacs format (needed are the Gromacs trajectory file, PDB coordinate files and a GROMACS index files) to create a two dimensional geometric representation of a bilayer. The analysis of the bilayer is supported by using the Voronoi diagrams and Delaunay triangulations generated for different selection models of lipids. The values calculated on the geometric structures can be visualized in an interactive environment, plotted and exported to different file types. APL@Voro supports complex bilayers with a mix of various lipids and proteins and calculates the area per lipid and the bilayer thickness. The program is written in C++, open source and published under the GPL 3.0 License.

Download the software here.


For the algorithms used click here.

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Free Online 2015 Drug Design and Delivery Symposium by ACS

1/21/2015

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The American Chemical Society oranizes a free four-module symposiumon Drug Design and Delivery.

The four modules contain multiple talks on the drug discovery process and are delivered by expert chemists working in top pharmaceutical companies in the world. Attendants will learn about Strategies to Improve Solubility of Drug Candidates, PAINS filters, using PET for Labeling in Drug Discovery & Development, Pharmacokinetic Considerations in Drug Design and Development, and more.

Module 1: Improving Drug Design Efficiency and Efficacy

Module 2: Activity/Potency Screening for Drug Lead and Candidate Optimization

Module 3: Enabling Drug Delivery

Module 4: Pharmacokinetics

Register HERE for free.
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    Alexis, Maria, Dimitra, Ioannis,  Michalis, Danai, Panos, George, Aspa, Zoe

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