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Molecular modeling on the complex formed between Gatifloxacin and DNA presented the full ability of the drug for participating in the formation of a stable intercalation site.
Molecular modeling on the X-ray crystal structure of the lead structure led to the design of potent PTP-1B inhibitors that show moderate selectivity against TC-PTP, a very closely related protein tyrosine phosphatase.
The processes of protein folding and binding can be simulated using such technique as molecular mechanics, in particular, molecular dynamics and Monte Carlo, which increasingly take advantage of parallel and distributed computing (Folding@home project; molecular modeling on GPU).
To date, molecular modeling on siRNA conjugates has been limited.
We assessed molecular modeling on COX-2 protein by standard computer modeling studies using MOE 2007.09 (Chemical Computing Group Inc., Köln, Germany).
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We also propose the structural basis for the CP04-CCK2R basedng based on molecular modeling of the peptide-ligand interactions.
Based on molecular modeling of the GFP structure, the sites chosen for mutagenesis to Cys were glutamic acid at position 6 and isoleucine at position 229.
In our previous work, scFv anti-p17 was simulated based on molecular modeling of its homologue structure.
10.1186/s13068-015-0405-x Molecular modeling of BGTl based on the X-ray structure of BGPh (PDB 1VFF).
Molecular modeling of BGTl based on reported crystallographic data from BGPh confirms the presence of a hydrophobic patch similar to the one present in BGPh.
Case moved to the United States in 1991 to join Biosym (now Accelrys), where she conducted contract research and workshops on the molecular modeling of materials and polymers.
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