1. 6th International Conference on
Structural Biology
August 22-23, 2016
New Orleans, USA

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

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

4. DISCRETE versus CONTINUOUS

5. THEORETICAL DISTRIBUTION

6. FUZZY OIL DROP MODEL

7. ENCAPSULATION of PROTEIN MOLECULE

8. 3D GAUSS FUNCTION

9. 3D GAUSS FUNCTION

10. FUZZY OIL DROP MODEL

11. OBSERVED DISTRIBUTION EFFECTIVE ATOMS

12. FUZZY OIL DROP MODEL

13. FUZZY OIL DROP MODEL

14. FUZZY OIL DROP MODEL

15. FUZZY OIL DROP MODEL

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

17. FUZZY OIL DROP MODEL

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

19. FUZZY OIL DROP MODEL
EXCESS
INTERACTION

20. FUZZY OIL DROP MODEL
DEFICIENCY
LIGAND BINDING

21. LYSOZYME

22. FUZZY OIL DROP MODEL

23. IMMUNOGLOBULIN DOMAINS

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

25. FOLDING in WATER

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

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

28. FUZZY OIL DROP MODEL MANY THANKS FOR ATTENTION

29. FUZZY OIL DROP MODEL Elsevier 2010 Springer 2015

30. FUZZY OIL DROP MODEL