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- W2103277002 abstract "Abstract We combined metadynamics, docking and molecular mechanics/generalised born surface area (MM/GBSA) re‐scoring methods to investigate the impact of single and multiple N ‐methylation on a set of RGD cyclopeptides displaying different affinity for integrin αIIbβ3. We rationalised the conformational effects induced by N ‐methylation and its interplay with receptor affinity, obtaining good agreement with experimental data. This approach can be exploited before entering time‐consuming and expensive synthesis and binding experiments." @default.
- W2103277002 created "2016-06-24" @default.
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- W2103277002 date "2015-08-06" @default.
- W2103277002 modified "2023-10-14" @default.
- W2103277002 title "Metadynamics Simulations Rationalise the Conformational Effects Induced by <i>N</i> ‐Methylation of RGD Cyclic Hexapeptides" @default.
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- W2103277002 doi "https://doi.org/10.1002/chem.201501196" @default.
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