Water model

Known as: Explicit solvation, Explicit water model, Simple point charge 
In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions… (More)
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Topic mentions per year

Topic mentions per year

1948-2017
02040608019482016

Papers overview

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2014
2014
We present Dynamic Molecular Docking (DMD), a novel targeted molecular dynamics-based protocol developed to address ligand and… (More)
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2013
2013
We introduce a video-based approach for producing water surface models. Recent advances in this field output high-quality results… (More)
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Highly Cited
2011
Highly Cited
2011
Six land surface models and five global hydrological models participate in a model intercomparison project [Water Model… (More)
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Highly Cited
2010
Highly Cited
2010
Coarse-grained (CG) simulations have become an essential tool to study a large variety of biomolecular processes, exploring… (More)
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2010
2010
Comparative or homology modeling of a target protein based on sequence similarity to a protein with known structure is widely… (More)
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2008
2008
The presence of water molecules plays an important role in the accuracy of ligand-protein docking predictions. Comprehensive… (More)
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Highly Cited
2005
Highly Cited
2005
A discontinuous Galerkin shallow water model on the cubed sphere is developed, thereby extending the transport scheme developed… (More)
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2003
2003
We have applied molecular dynamics umbrella-sampling simulation and ensemble-averaged variational transition state theory with… (More)
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Highly Cited
1999
Highly Cited
1999
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment… (More)
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Highly Cited
1998
Highly Cited
1998
We have performed long molecular dynamics simulations of water using four popular water models, namely simple point charge ~SPC… (More)
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