qm/mm yang paper
DESCRIPTION
TRANSCRIPT
![Page 1: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/1.jpg)
1
10.1021/jp805137x
1Monday, January 31, 2011
![Page 2: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/2.jpg)
The QM regionB3LYP/6-31G(d):Charmm22/TIP3P
2
2Monday, January 31, 2011
![Page 3: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/3.jpg)
Covalent boundary
3
10.1063/1.478083
3Monday, January 31, 2011
![Page 4: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/4.jpg)
Explicit Solvationand > 20 Å constraints
4
4Monday, January 31, 2011
![Page 5: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/5.jpg)
TS found using Quadratic String method(and QST3?)from Suppl. Mat.:
10.1063/1.2816557:
5
5Monday, January 31, 2011
![Page 6: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/6.jpg)
Dynamics: The Minimum Free Energy Path
equations from Supp. Mat.6
6Monday, January 31, 2011
![Page 7: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/7.jpg)
Dynamics: The Minimum Free Energy Path
10.1063/1.28165577
7Monday, January 31, 2011
![Page 8: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/8.jpg)
0 0
00
E rQM ,rMM( ) = Ψ Heff Ψ + EQM /MMESP rQM ,rMM( ) − EQM /MM
ESP rQM ,rMM0( )⎡⎣ ⎤⎦
+EQM /MM ,vdw rQM ,rMM( ) + EQM /MM ,cov rQM ,rMM( ) + E rMM( )
10.1063/1.28165578
constantduring MD
8Monday, January 31, 2011
![Page 9: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/9.jpg)
requires 1 ab initio QM/MM gradient per opt step
10.1063/1.2816557
9
9Monday, January 31, 2011
![Page 10: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/10.jpg)
10.1063/1.281655710
10Monday, January 31, 2011
![Page 11: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/11.jpg)
10.1063/1.2816557
10.1146/annurev.physchem.59.032607.09361811
11Monday, January 31, 2011
![Page 12: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/12.jpg)
10.1063/1.281655712
12Monday, January 31, 2011
![Page 13: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/13.jpg)
QM charges depend on QM and MM geometry
13 10.1063/1.2816557
13Monday, January 31, 2011
![Page 14: QM/MM Yang Paper](https://reader034.vdocuments.net/reader034/viewer/2022051412/548727cfb4af9f730d8b53ba/html5/thumbnails/14.jpg)
Results
14
14Monday, January 31, 2011