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Protein Modeling - Homology Modeling. Chemical Simulations Group can apply its expertise in protein modeling to predict the tertiary structure of important pharmaceutical targets. The structure of the human estrogen receptor, shown below, was correctly predicted and submitted to the PDB in advance of experimental methods.
Human estrogen receptor with bound estradiol - view description or download Protein Databank entry 1AKF. Based upon structural and sequence alignments to the RXR and RAR receptors, this model of the human estrogen receptor with bound estradiol was built using a full periodic water model. Spatial, torsion, and hydrogen bond constraints were applied from the structural based sequence and tertiary alignments. The fold and ligand placement are correct as compared to crystal structures that later appeared in the literature and PDB. Chemical Simulations Group currently offers consulting services to apply our advanced methods and know-how for comparative homology modeling. References:
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