#1 GPUgrid New publication: High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD
Posted: Wed Aug 09, 2017 9:47 am
Dears, we added badges for a recent methodological publication, High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.
We describe a procedure to automatically set-up membrane simulations, and show it working en masse on all membrane structures published in the OPM database (hence the WU names you may have seen in the past).
Membrane proteins are quite interesting because they are involved in extra-cellular signalling, not to mention how many of them are drug targets; simulations are especially time-consuming to set-up, and we tried to develop tools to make the process less error-prone.
Thanks to all contributors!
http://www.gpugrid.net/forum_thread.php?id=4608