3rd test of SlideShare...

2. ?


-

3. ??

4. =
=

5. - Menu -

7. •
•
•
• Van der Waals
•

8. •
•
•
}
•
van der Waals

9. •
i k (i)
Σ
Ebonds = bonds ( L (i) – L (i,0) )2
2
•
i k (i)
Eangles = Σ ( θ(i) – θ(i,0) )2
angles 2
•
V (i)
i
Etorsions = Σ ( 1 + cos ( nω - γ) )
torsions 2

10. • ( )
n m Q(n) Q(m)
Eelesta = Σ Σ
atoms atoms 4πε r ( n , m )
• Van der Waal (Lennard Jones )
n m A(n,m) C ( n , m )
Evdw = Σ Σ ( - )
atoms atoms r ( n , m ) 12 r ( n , m ) 6

11. Emax < 4 kcal/mol
!!
Emax > 45 kcal/mol

12. Emax > 12 kcal/mol
???

15. δ δ

17. •
n m A(n,m) C ( n , m )
Ehbond = Σ Σ ( - ) cos2 θ cos4 ω
atoms atoms r ( n , m ) 12 r ( n , m ) 10
θ donner H acceptor ω H acceptor (lone pair)
donner acceptor

20. molecular mechanics
Etotal = Ebonds + Eangles + Etorsions +
Eelesta + Evdw + Ehbond
Etotal
( )

21. molecular mechanics
E(B-A)
Etotal
Fx =δE/δx = E(B-A) / x
Fy =δE/δy = E(B-A) / y
Fz =δE/δz = E(B-A) / z

22. molecular mechanics

23. molecular mechanics

24. molecular mechanics

25. Etotal = Ebonds + Eangles + Etorsions +
Eelesta + Evdw + Ehbond + E ics
i m i v i 2
Ekinetics = Σ T m, v
atoms 2 T
F=ma
n m
P V = nRT (Σ Σ r (n,m) F (n,m) ) / 3 PV
atoms atoms rF

26. 0.001ps 100ps
100000 !!

27. (Epotential)
Etotal = Ebonds + Eangles + Etorsions +
Eelesta + Evdw + Ehbond + E ics
E ics
!!!

28. Ekinetics
Epotential
(NVT )

32. TM5
TM4

33. Pediatr. Nephrol. (2007) 22:670–673

35. Lisinopril ACE
central C=O terminal
carboxy
central NH
O COO-
phenyl ethyl
H pyrrodiline ring
(CH 2) 2 N
N Lisinopril
COO - (CH 2) 4
lysinyl
central NH3 +
carboxy

36. MMP8

37. ACE – lisinopril
MMP9
MMP9 – lisinopril

38. Biochem Biophys Res Commun. 2007 354(4):981-4

40. •
Andrew R. Leach
ISBN4-8052-0752-3
• ChemBio3D Ultra
CambridgeSoft
http://www.cambridgesoft.com/
• Molecular Operating Environment(MOE)
Chemical Computing Group
http://www.chemcomp.com/