0000000000527371
AUTHOR
A. Garon
CHA on CDK2: a way to identify the best pharmacophore model for the virtual screening of new inhibitors
Cyclin-dependent kinase-2 (CDK2) is a member of serine/threonine protein kinases family. It plays an important role in the regulation events of the eukaryotic cell division cycle, especially during the G1 to S phase transition. Experimental evidences indicate that excessive expression of CDK2 should cause abnormal cell cycle regulation. Therefore, CDK2 has been considered a potential therapeutic target for cancer therapy. In this work, we used a modelling approach that incorporates flexibility based on extensive MD simulations of protein−ligand complexes into structure-based pharmacophore modeling and virtual screening to identify new CDK2 inhibitors. One-hundred and forty-nine CDK2-inhibit…
Time-optimal control of SU(2) quantum operations
We propose an analysis of the time-optimal control of SU(2) quantum operations. By using the Pontryagin Maximum Principle, we show how to determine the optimal trajectory reaching a given target state. Explicit analytical solutions are given for two specific examples. We discuss the role of the detuning in the construction of the optimal synthesis.