Literature DB >> 18181603

Identifying receptor-ligand interactions through an ab initio approach.

Pablo F Salazar1, Jorge M Seminario.   

Abstract

We have demonstrated a qualitative relation between the electric characteristics and binding affinity of a complex receptor-ligand; a large binding affinity correlates with a large charge transfer. This allows us to analyze binding interactions of any complex using small computational resources with acceptable reliability of the results.

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Year:  2008        PMID： 18181603     DOI： 10.1021/jp0768569

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN： 1520-5207            Impact factor:   2.991


  3 in total

1.  Structure and energetics of small iron clusters.

Authors:  Keitel Cervantes-Salguero; Jorge M Seminario
Journal:  J Mol Model       Date:  2012-03-31       Impact factor: 1.810

2.  Light activation of the isomerization and deprotonation of the protonated Schiff base retinal.

Authors:  Carlos Kubli-Garfias; Karim Salazar-Salinas; Emily C Perez-Angel; Jorge M Seminario
Journal:  J Mol Model       Date:  2011-01-05       Impact factor: 1.810

3.  Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs.

Authors:  Karim Salazar-Salinas; Carlos Kubli-Garfias; Jorge M Seminario
Journal:  J Mol Model       Date:  2012-11-10       Impact factor: 1.810
  3 in total

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