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An efficient and accurate molecular alignment and docking technique using ab initio quality scoring

An accurate and efficient molecular alignment technique is presented based on first principle electronic structure calculations. This new scheme maximizes quantum similarity matrices in the relative orientation of the molecules and uses Fourier transform techniques for two purposes. First, building...

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Autors principals: Füsti-Molnár, László, Merz, Kenneth M.
Format: Artigo
Idioma:Inglês
Publicat: American Institute of Physics 2008
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC2669769/
https://ncbi.nlm.nih.gov/pubmed/18624561
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2945894
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