qm/mm yang paper
DESCRIPTION
TRANSCRIPT
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10.1021/jp805137x
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The QM regionB3LYP/6-31G(d):Charmm22/TIP3P
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Covalent boundary
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10.1063/1.478083
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Explicit Solvationand > 20 Å constraints
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TS found using Quadratic String method(and QST3?)from Suppl. Mat.:
10.1063/1.2816557:
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Dynamics: The Minimum Free Energy Path
equations from Supp. Mat.6
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Dynamics: The Minimum Free Energy Path
10.1063/1.28165577
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0 0
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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
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requires 1 ab initio QM/MM gradient per opt step
10.1063/1.2816557
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10.1063/1.281655710
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10.1063/1.2816557
10.1146/annurev.physchem.59.032607.09361811
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10.1063/1.281655712
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QM charges depend on QM and MM geometry
13 10.1063/1.2816557
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Results
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