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SUMMARY:Using molecular dynamics simulations to gain insights into biologi
 cal processes
DTSTART:20191126T161500
DTEND:20191126T173000
DTSTAMP:20260502T085431Z
UID:8c191ea6eaed6e2c87856cbaac3a2bbf437039ef67e32e48ca91b6f3
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Sereina Riniker. Laboratory of Physical Chemistry. ETH Z
 urich.\nMolecular dynamics (MD) simulations have become an important tool 
 to provide insight into molecular processes involving biomolecules such as
  proteins\, DNA\, carbohydrates and membranes. The advances in computer po
 wer in combination with enhanced sampling techniques have enabled the stud
 y of systems that cover increasing spatial and time scales. Here\, we pres
 ent our findings about the conformational behaviour of molecules ranging f
 rom peptides to proteins. The effect of posttranslational modifications on
  the structure can be studied by reverting these modifications in silico\
 , for example for the cytotoxic natural product polytheonamide B that form
 s an unusual beta-helix. We used kinetic models constructed from extensiv
 e MD simulations to rationalize the passive membrane permeability of cycli
 c peptides\, which gained much interest as drug candidates for difficult t
 argets such as protein-protein interactions but often suffer from low bioa
 vailability. A similar approach can be used to study how the interactions 
 between glycans and the protein surface of glycoproteins affect oligosacch
 aride processing.
LOCATION:BCH 2201 https://plan.epfl.ch/?room==BCH%202201
STATUS:CONFIRMED
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