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TZID:Europe/Paris
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BEGIN:VEVENT
UID:0-654@lptms.universite-paris-saclay.fr
DTSTART:20190219T110000Z
DTEND:20190219T120000Z
DTSTAMP:20190116T155849Z
URL:http://www.lptms.universite-paris-saclay.fr/seminars/physics-biology-i
 nterface-seminar-fernando-luis-barroso-da-silva/
SUMMARY:Physics-Biology interface seminar: Fernando Luis Barroso Da Silva -
  Moyen Amphi\, Building 510\, Université Paris-Saclay Orsay - 19 Fév 19 
 11:00
DESCRIPTION:Developing and applying fast constant pH methods in biological 
 systems: From biomaterials to virus\nFernando Luis Barroso Da Silva (Unive
 rsity of São Paulo\, Brazil)\nSPECIAL TIME & DATE\npH is a key parameter 
 for biological and technological processes. Different numerical schemes we
 re developed during the last years for such simulations ranging from Poiss
 on-Boltzmann approaches to explicit solvent based methods. Ideally\, the p
 roton equilibria should correctly describe the experimental system without
  hampering the calculation time. A fast proton titration scheme (FPTS)\, r
 ooted in the Kirkwood model of impenetrable spheres\, where salt is treate
 d at the Debye-Huckel level\, was specially developed for proteins and nuc
 leic acids. This method has now been coupled with OPEP5 force field for co
 nstant pH molecular dynamics simulations. A benchmark study will be presen
 ted. Despite our approximations\, both the robustness and its ability to p
 roper describe the system physics by these numerical methods can be confir
 med. FPTS was also applied to quantify protein stability and biomolecular 
 interactions. In this talk\, I will present results for some protein syste
 ms with importance in different applied fields from biomaterials to public
  health.
CATEGORIES:physbio,seminars
LOCATION:Moyen Amphi\, Building 510\, Université Paris-Saclay Orsay\, 15 R
 ue Georges Clemenceau\, orsay\, France
GEO:48.698187;2.181768
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  orsay\, France;X-APPLE-RADIUS=100;X-TITLE=Moyen Amphi\, Building 510\, Un
 iversité Paris-Saclay Orsay:geo:48.698187,2.181768
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