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QM/MM

Known as: QMMM 
The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of the QM (accuracy… 
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Related topics

Related topics

19 relations
ADF InfoBernd Michael RodeCOLUMBUSDiscovery Studio

Broader (1)

Computational chemistry

Papers overview

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Highly Cited
2013
Highly Cited
2013
Top-leads from natural products for treatment of Alzheimer's disease: docking and molecular dynamics study
Since available drugs are not efficient to treat Alzheimer's disease (AD), the search for new leads is of great interest. One of… 
2009
2009
QM/MM Methodology: Fundamentals, Scope, and Limitations
c © 2009 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for… 
Highly Cited
2006
Highly Cited
2006
Chapter 4 On the Selection of Domains and Orbital Pairs in Local Correlation Treatments
Highly Cited
2004
Highly Cited
2004
Greenland ice sheet surface mass balance 1991 – 2000 : Application of Polar MM 5 mesoscale model and in situ data
[1] The Polar Pennsylvania State University–National Center for Atmospheric Research Fifth-Generation Mesoscale Model (Polar MM5… 
Highly Cited
2000
Highly Cited
2000
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase
The location of stationary points on potential energy surfaces calculated by hybrid quantum mechanical (QM)/molecular mechanical… 
Highly Cited
1999
Highly Cited
1999
CO2 methanation catalysts prepared from amorphous Ni-Zr-Sm and Ni-Zr-misch metal alloy precursors
1998
1998
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite
Comparison is made between a combined quantum mechanics/interatomic potential function approach (QM-Pot) and its fully quantum… 
Highly Cited
1997
Highly Cited
1997
Experimental determination of threshold voltage shifts due to quantum mechanical effects in MOS electron and hole inversion layers
The authors report for the first time, accurately extracted experimental data for the threshold voltage shift (/spl Delta/V/sub T… 
Highly Cited
1995
Highly Cited
1995
Effect of agitation on growth and enzyme production of Trichoderma reesei in batch fermentation
Growth, enzyme-producing activity and respiratory properties of Trichoderma reesei QM 9414 were examined under various agitation… 
Highly Cited
1968
Highly Cited
1968
Purification of an Exo-β-d-(1 → 3)-glucanase from Basidiomycete Species QM 806
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