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… (More)
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Papers overview

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2014
2014
We present an extensible interface between the AMBER molecular dynamics (MD) software package and electronic structure software… (More)
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2010
2010
We present a new QM/MM interface for fast and efficient simulations of organic and biological molecules. The CHARMM/deMon… (More)
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2009
2009
Herein we investigate whether QM/MM could prove useful as a tool to study the often subtle binding phenomena found within… (More)
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2008
2008
Vibrational spectroscopy is a powerful tool to investigate the structure and dynamics of biomolecules. When small subsystems of… (More)
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2007
2007
We present an improved quantum mechanical (QM) and molecular mechanical (MM) coupling method for the study of metallic systems… (More)
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2007
2007
A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory… (More)
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2006
2006
Geometry optimization of large QM/MM systems is usually carried out by alternating a second-order optimization of the QM region… (More)
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Highly Cited
2005
Highly Cited
2005
The extent to which accuracy of electric charges plays a role in protein-ligand docking is investigated through development of a… (More)
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Highly Cited
2003
Highly Cited
2003
Hybrid energy methods such as QM/MM and ONIOM, that combine different levels of theory into one calculation, have been very… (More)
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2000
2000
A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed… (More)
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