Results 181 to 190 of about 15,544 (215)
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Reconfigurable Molecular Dynamics Simulator
12th Annual IEEE Symposium on Field-Programmable Custom Computing Machines, 2004Current high-performance applications are typically implemented on large-scale general-purpose distributed or multiprocessing systems often based on commodity microprocessors. Field-Programmable Gate Arrays (FPGAs) have now reached a level of sophistication that they too could be used for such applications.
Navid Azizi +4 more
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Molecular Dynamics Simulation of Nanoindentation
2004Molecular dynamics simulations are used to investigate the nucleation and dynamics of dislocations during nanoindentation of a (111) FCC plane. The core structure around the dislocation is visualized by coloring the atoms with deviating coordination number and its Burgers vector is automatically determined.
Michielsen, K +3 more
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Visualization of Molecular Dynamics by Simulation
Annals of the New York Academy of Sciences, 2002Abstract: The mechanism of formation of methane hydrate is investigated here at a molecular level. The key to whether or not methane hydrates can be formed is the stability of the hydrate structure. This paper deals with a computer simulation of methane hydrate type 1 formation by a molecular dynamics method and an accurate description of the crystal ...
Masahiro, Ota, Yingxia, Qi
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Molecular dynamics simulations of metalloproteins
Current Opinion in Chemical Biology, 2003Molecular dynamics simulations are now commonly applied to metalloproteins, despite the challenges introduced by the presence of metal ions. Force field parameters are nowadays available also for these 'exotic' atoms and several biological systems have been successfully studied.
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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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Molecular dynamics simulations of biomembrane models
Biospectroscopy, 1997A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function were introduced by solving the redundancy problem among ...
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Molecular Dynamics Simulations
2007Introduction In the previous chapter we saw that the experimental values of physical quantities of a many-particle system can be found as an ensemble average. Experimental systems are so large that it is impossible to determine this ensemble average by summing over all the accessible states in a computer.
Shunzhou Wan +2 more
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Molecular dynamics simulations of friction
2000no ...
Chantrenne, Patrice +4 more
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Molecular Dynamics Simulations
1999Molecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorganic molecules.
Tamás Veszprémi, Miklós Fehér
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Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes
International Journal of Molecular Sciences, 2021Anna Helena Mazurek +2 more
exaly