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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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Bibliografische gegevens
Hoofdauteurs: Füsti-Molnár, László, Merz, Kenneth M.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: American Institute of Physics 2008
Onderwerpen:
Online toegang: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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