MarchingCubeELD - electron density visualization program for small molecules and its application on cyclosporins structures investigation
نویسندگان
چکیده
منابع مشابه
Alignment of Small Molecules Using Promolecular Electron Density Distribution Functions
Promolecular models have often been shown as reasonable or even very good approximation levels to model electron density (ED) distributions, for example in chemical bond analysis or molecular similarity applications [1-9], even if the ED topology may differ between experimental and theoretical models especially at covalent bonds [9]. The present work is focussed on the use of PASA (Promolecular...
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application of upfc based on svpwm for power quality improvement
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15 صفحه اولSpherically averaged phased translation function and its application to the search for molecules and fragments in electron-density maps.
The molecular-replacement method has been extended to locate molecules and their fragments in an electron-density map. The approach is based on a new spherically averaged phased translation function. The position of the centre of mass of a search model is found prior to determination of its orientation. The orientation is subsequently found by a phased rotation function. The technique also allo...
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The response of matter to external fields forms the basis for a vast wealth of fundamental physical processes ranging from light harvesting to nanoscale electron transport. Accurately modeling ultrafast electron dynamics in excited systems thus offers unparalleled insight but requires an inherently nonlinear time-resolved approach. To this end, an efficient and massively parallel real-time real...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2000
ISSN: 0108-7673
DOI: 10.1107/s0108767300024363