Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
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How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferasePredicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach.Mediation of donor-acceptor distance in an enzymatic methyl transfer reactionQM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes.Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
P2860
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
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name
Convergence in the QM-only and ...... study for acetylene hydratase.
@en
Convergence in the QM-only and ...... study for acetylene hydratase.
@nl
type
label
Convergence in the QM-only and ...... study for acetylene hydratase.
@en
Convergence in the QM-only and ...... study for acetylene hydratase.
@nl
prefLabel
Convergence in the QM-only and ...... study for acetylene hydratase.
@en
Convergence in the QM-only and ...... study for acetylene hydratase.
@nl
P2860
P356
P1476
Convergence in the QM-only and ...... study for acetylene hydratase.
@en
P2860
P304
P356
10.1002/JCC.23403
P577
2013-08-01T00:00:00Z