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Cautarea sistematica

Cautarea sistematica. http://cmm.cit.nih.gov/modeling/guide_documents/conformation_document.html. Cautarea sistematica. Energia este explorarata dupa toate gradele de libertate. http://www.bmb.uga.edu/wampler/tutorial/prot2.html. Se formeaza o retea n-dimensionala.

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Cautarea sistematica

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  1. Cautarea sistematica

  2. http://cmm.cit.nih.gov/modeling/guide_documents/conformation_document.htmlhttp://cmm.cit.nih.gov/modeling/guide_documents/conformation_document.html

  3. Cautarea sistematica • Energia este explorarata dupa toate gradele de libertate http://www.bmb.uga.edu/wampler/tutorial/prot2.html

  4. Se formeaza o retea n-dimensionala http://cmm.cit.nih.gov/modeling/guide_documents/conformation_document.html

  5. lent rapid

  6. Numarul de conformatii este extrem de mare • Exemplu: 6 legaturi chimice Increment de 300 2.985.984 conformatii

  7. Se aplica la molecule mici sau fragmente de macromolecule • Peptide si oligozaharide cu <10 monomeri • Dificil de aplicat la molecule (macro)ciclice

  8. “Filtre” • “cutoff” de energie • "pruning" • Constrangeri de distante (din RMN, modele de farmacofori) • Constrangeri confromationale (analogie cu un set de componente)

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