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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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Bibliografske podrobnosti
Main Authors: Füsti-Molnár, László, Merz, Kenneth M.
Format: Artigo
Jezik:Inglês
Izdano: American Institute of Physics 2008
Teme:
Online dostop: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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