6th International Conference on

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Presentation transcript:

6th International Conference on Structural Biology August 22-23, 2016 New Orleans, USA

IMPACT OF THE WATER ENVIRONMNET ON THE PROTEIN FOLDING Irena Roterman Jagiellonian University – Medical College Department of Bioinformatics and Telemedicine Cracow, Poland

MAIN ASSUMPTION FORCE FIELD: 1. internal – non-bonding interaction FINT 2. external – influence of water FEXT pair-wise interaction – NO global impact - YES

DISCRETE versus CONTINUOUS

THEORETICAL DISTRIBUTION

FUZZY OIL DROP MODEL

ENCAPSULATION of PROTEIN MOLECULE

3D GAUSS FUNCTION

3D GAUSS FUNCTION

FUZZY OIL DROP MODEL

OBSERVED DISTRIBUTION EFFECTIVE ATOMS

FUZZY OIL DROP MODEL

FUZZY OIL DROP MODEL

FUZZY OIL DROP MODEL

FUZZY OIL DROP MODEL

FUZZY OIL DROP MODEL Three detectors: Blue – T Green – R Red – O

FUZZY OIL DROP MODEL

FUZZY OIL DROP MODEL ACCORDANT RD=0.316 DISCORDANT RD=0.625

FUZZY OIL DROP MODEL EXCESS INTERACTION

FUZZY OIL DROP MODEL DEFICIENCY LIGAND BINDING

LYSOZYME

FUZZY OIL DROP MODEL

IMMUNOGLOBULIN DOMAINS

FUZZY OIL DROP F = F (FINT , FEXT ) F = wINTFINT + wEXTFEXT CONCLUSIONS F = F (FINT , FEXT ) F = wINTFINT + wEXTFEXT

FOLDING in WATER

FUZZY OIL DROP MODEL Acknowledgements: Current PhD students: Barbara Kalinowska Mateusz Banach Former PhD students: Michał Bryliński Wiktor Jurkowski Prof. Leszek Konieczny

FUZZY OIL DROP MODEL Financial support: Jagiellonian University Medical College grant system

FUZZY OIL DROP MODEL MANY THANKS FOR ATTENTION

FUZZY OIL DROP MODEL Elsevier 2010 Springer 2015

FUZZY OIL DROP MODEL