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Romain Amyot, Noriyuki Kodera and Holger Flechsig
Simulation of atomic force microscopy (AFM) computationally emulates experimental scanning of a biomolecular structure to produce topographic images that can be correlated with measured images. Its application to the enormous amount of available high-res...
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Hexin Liu, Haidong Wang and Xing Zhang
The concept of thermal rectification was put forward decades ago. It is a phenomenon in which the heat flux along one direction varies as the sign of temperature gradient changes. In bulk materials, thermal rectification has been realized at contact inte...
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Vladimir A. Fedorov,Ekaterina G. Kholina,Ilya B. Kovalenko,Nikita B. Gudimchuk
Pág. 111 - 114
All-atom molecular dynamics simulation represents a computationally challenging, but powerful approach for studying conformational changes and interactions of biomolecules and their assemblies of different kinds. Usually, the numbers of simulated particl...
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Samir Abou El-Seoud,Reham Fouad Mohamed,Samy Ghoneimy
Pág. pp. 74 - 87
Much of our scientific, technological, and economic future depends on the availability of an ever-increasing supply of computational power. However, the increasing demand for such power has pushed electronic technology to the limit of physical feasibilit...
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Nicola Varini, Niall J. English and Christian R. Trott
Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) and TIP4P water models applied to simulation of methane hydrates, and also of liquid water, on a v...
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