Molecular mechanics

Molecular mechanics uses classical mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated… (More)
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Topic mentions per year

1976-2017
05019762017

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2011
2011
Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory… (More)
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Highly Cited
2011
Highly Cited
2011
The Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM… (More)
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2011
Highly Cited
2011
In molecular docking, it is challenging to develop a scoring function that is accurate to conduct high-throughput screenings… (More)
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2004
Highly Cited
2004
A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in… (More)
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2004
2004
Results of molecular-mechanics simulations of axial and torsional deformations of a single wall carbon nanotube are used to find… (More)
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2003
Highly Cited
2003
Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the… (More)
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2001
Highly Cited
2001
sorption results9 revealed that the iron surface was mostly covered by promoter oxides of AI, Ca, and K. Postreaction XPS results… (More)
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2000
2000
Molecular polarizabilities may be divided into either atomic contributions or bond contributions. The common way to estimate… (More)
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1999
1999
A computer algorithm is developed for integrating density functional quantum mechanics into a molecular mechanics program. The… (More)
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1992
Highly Cited
1992
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are… (More)
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