Molecular Dynamics 1
نویسندگان
چکیده
منابع مشابه
Molecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors
Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...
متن کاملMolecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors
Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...
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The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
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advanced technologies in molecular biology and modern experimental biophysics heavily rely not only on the knowledge of structure of essential proteins but also on their structural dynamics. the function of these bimolecular systems and the pathways along which the biological phenomena take place can be determined based on the knowledge of the molecular structure and behavior. as such, the simp...
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We numerically study the piles generated by continuously dropping a particle on the top of a stable pile in (I + I) dimension. We use a code which has an implementation of static friction in the Molecular Dynamics (MD) simulations of granular material. We study several properties of the pile-the time evolution of mass and slope, and the avalanche size (and duration) distribution. We also study ...
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ژورنال
عنوان ژورنال: Nature
سال: 1885
ISSN: 0028-0836,1476-4687
DOI: 10.1038/031461a0