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DTSTAMP:20260715T183643Z
UID:f6da81af-d15f-4be9-8f39-7707cd65b02f
DTSTART:20230620T150000Z
DTEND:20230620T160000Z
DESCRIPTION:BioExcel\, the leading European Centre of Excellence for comput
 ational biomolecular research\, aims to support Life Science academic and 
 industrial researchers in the effective use of HPC biomolecular software a
 nd continues BioExcel’s webinar series with its top experts in biomolecu
 lar modelling and simulations tools. Welcome! Webinar: GROMACS-PMX for ac
 curate estimation of free energy differences Date:June 20\, 2023Time:15:0
 0 CEST (Central European Summer Time) UTC/GMT + 2h 16:00 EEST (Eastern 
 European Summer Time) UTC/GMT + 3 h Please do not forget to take into con
 sideration the different time zones of joining the webinar!Duration:1 hour
 Tool:ZOOM (install the latest Zoom application before the webinar via htt
 ps://zoom.us/download) AbstractAccurate estimation of free energy differe
 nces has enormous applications\, from understanding a fundamental biochemi
 cal process to rational drug design. Statistical mechanics based approache
 s\, such as alchemical free energy calculations\, are proven to be highly 
 accurate in calculating the free energy difference between two chemically 
 well-defined states. In this webinar\, I will provide an overview of calcu
 lating free energy change due to protein mutation using the open-source PM
 X software and web server. I will also show results from large-scale alche
 mical calculations of relative and absolute binding free energy for protei
 n-ligand systems. In the end\, a brief overview of the ongoing development
  in PMX will be presented.   Presenters Sudarshan Behera (Max Planck I
 nstitute for Multidisciplinary Sciences\, Goettingen)More information on t
 he presenter in the presenters tab!RegistrationPlease register below! You 
 will then receive a confirmation email with details of how you can connect
  to the webinar. 
LOCATION:Online
SUMMARY:BioExcel Webinar: GROMACS-PMX for accurate estimation of free energ
 y differences
URL;VALUE=URI:https://ssl.eventilla.com/gromacs-pmx
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