• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.735-738
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• 2012

• 대한화학회지
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• 제58권5호
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• pp.500-503
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• 2014

• Bulletin of the Korean Chemical Society
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• 제30권9호
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• pp.2158-2160
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• 2009

• Bulletin of the Korean Chemical Society
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• 제31권8호
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• pp.2402-2405
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• 2010

• Bulletin of the Korean Chemical Society
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• 제29권11호
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• pp.2172-2182
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• 2008

• Bulletin of the Korean Chemical Society
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• 제35권2호
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• pp.644-646
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• 2014

• Bulletin of the Korean Chemical Society
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• 제29권7호
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• pp.1409-1411
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• 2008

• 한국분무공학회지
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• 제13권1호
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• pp.34-41
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• 2008

Molecular dynamic simulations have been carried out to study the effect of the nano-structure substrate and its temperature on cluster laminating. The interaction between substrate molecules and liquid molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the liquid cluster on nano-structure substrate. In the present model, the Lennard-Jones potential is applied to mono-atomic molecules of argon as liquid and platinum as nano-structure substrate to perform simulations of molecular dynamics. The effect of wettability on a substrate was investigated for the various beta of Lennard-Jones potential. The behavior of the liquid cluster and nano-structure substrate depends on interface wettability and function of molecules force, such as attraction and repulsion, in the collision progress. Furthermore, nano-structure substrate temperature and beta of Lennard-Jones potential have effect on the accumulation ratio. These results of simulation will be the foundation of coating application technology for micro fabrication manufacturing.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.785-791
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• 2003

We have studied the folding mechanism of β-hairpins from proteins of 1GB1, 3AIT and 1A2P by unfolding simulations at high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the three β-hairpin structures follow different mechanism of folding. The results of unfolding simulations showed that the positions of the hydrophobic core residues influence the folding dynamics. We discussed the characteristics of different mechanisms of β-hairpin folding based on the hydrogen-bond-centric and the hydrophobic-centric models.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2004년도 춘계학술대회 논문집
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• pp.62-65
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• 2004

Recently, an approach for nanoscale deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic. To solve this problem, an alternative way is developed that connects the quasimolecular dynamics (QMD) and molecular dynamics (MD). In this paper, we suggest the way to make and validate the MD-QMD coupled model.