[gmx-users] how to quantify and visualize the flow of water into a protein

Thomas Evangelidis tevang3 at gmail.com
Wed Jul 9 01:17:00 CEST 2014


Is anyone aware of any tool that helps visualize and/or quantify the flow
of water into a transporter from an MD trajectory? I have a long trajectory
of a transporter and want to find the main entrance points of water. I can
see by manual inspection the various entrance points but it is difficult to
decide which is/are the most important.




Thomas Evangelidis

PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
157 71 Athens

email: tevang at pharm.uoa.gr

          tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/

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