1. 10.1021/jp805137x
1
Monday, January 31, 2011 1

2. The QM region
B3LYP/6-31G(d):Charmm22/TIP3P
2
Monday, January 31, 2011 2

3. Covalent boundary
10.1063/1.478083
3
Monday, January 31, 2011 3

4. Explicit Solvation
and > 20 Å constraints
4
Monday, January 31, 2011 4

5. TS found using Quadratic String method
(and QST3?)
from Suppl. Mat.:
10.1063/1.2816557:
5
Monday, January 31, 2011 5

6. Dynamics: The Minimum Free Energy Path
equations from Supp. Mat.
6
Monday, January 31, 2011 6

7. Dynamics: The Minimum Free Energy Path
10.1063/1.2816557
7
Monday, January 31, 2011 7

8. 0 0
0
0
( ) ( ) (
 rQM , rMM = Ψ H eff Ψ + ⎡ EQM / MM rQM , rMM − EQM / MM rQM , rMM ⎤
E ⎣
ESP ESP 0
⎦ )
( ) (
+EQM / MM ,vdw rQM , rMM + EQM / MM ,cov rQM , rMM ) + E (r )
constant
MM
during MD 10.1063/1.2816557
8
Monday, January 31, 2011 8

9. 10.1063/1.2816557
requires 1 ab initio QM/MM gradient per opt step
9
Monday, January 31, 2011 9

10. 10.1063/1.2816557
10
Monday, January 31, 2011 10

11. 10.1063/1.2816557
11 10.1146/annurev.physchem.59.032607.093618
Monday, January 31, 2011 11

12. 10.1063/1.2816557
12
Monday, January 31, 2011 12

13. QM charges depend on QM and MM geometry
10.1063/1.2816557
13
Monday, January 31, 2011 13

14. Results
14
Monday, January 31, 2011 14