QM/MM Yang Paper

1

10.1021/jp805137x

1Monday, January 31, 2011

The QM regionB3LYP/6-31G(d):Charmm22/TIP3P

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2Monday, January 31, 2011

Covalent boundary

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10.1063/1.478083

3Monday, January 31, 2011

Explicit Solvationand > 20 Å constraints

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4Monday, January 31, 2011

TS found using Quadratic String method(and QST3?)from Suppl. Mat.:

10.1063/1.2816557:

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5Monday, January 31, 2011

Dynamics: The Minimum Free Energy Path

equations from Supp. Mat.6

6Monday, January 31, 2011

Dynamics: The Minimum Free Energy Path

10.1063/1.28165577

7Monday, January 31, 2011

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

requires 1 ab initio QM/MM gradient per opt step

10.1063/1.2816557

9

9Monday, January 31, 2011

10.1063/1.281655710

10Monday, January 31, 2011

10.1063/1.2816557

10.1146/annurev.physchem.59.032607.09361811

11Monday, January 31, 2011

10.1063/1.281655712

12Monday, January 31, 2011

QM charges depend on QM and MM geometry

13 10.1063/1.2816557

13Monday, January 31, 2011

Results

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14Monday, January 31, 2011