Fragment molecular orbital

Known as: FMO 
The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab… (More)
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Topic mentions per year

1976-2017
010203019762017

Papers overview

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2016
2016
Our interpretation of ligand-protein interactions is often informed by high-resolution structures, which represent the… (More)
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2012
2012
In the era of petascale supercomputing, the importance of load balancing is crucial. Although dynamic load balancing is… (More)
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2011
2011
BACKGROUND The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current… (More)
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2010
2010
Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method… (More)
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2010
2010
All electron calculations were performed on the photosynthetic reaction center of Blastochloris viridis, using the fragment… (More)
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2009
2009
We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP… (More)
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2008
2008
The polarizable continuum model (PCM) for describing the solvent effect was combined with the fragment molecular orbital-based… (More)
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2007
2007
The three-body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller-Plesset theory… (More)
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2006
2006
The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO… (More)
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2004
2004
A two-level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented… (More)
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