Organic and Physical Chemistry
Isonitriles as Stereoelectronic Chameleons
Computational analysis of PhNC interaction with alkyl, aryl, heteroatom-substituted and heteroatom-centered radicals reveals a number of electronic supramolecular and conformational effects.
Protein Target Search
In this work, we develop a theoretical approach to evaluate the role of obstacles in the target search of multi-site proteins when the formation of DNA loops and the sliding in looped configurations are possible.
Stereoelectronic Chameleons
CHEMeleon: Stereoelectronic factors account for the apparent reversal of donor–acceptor properties of a variety of functional groups by a simple change of their orientation in space.
Serine protease inhibitors
The docking study of ferrocene-substitued bispidines to binding site of thrombine and factor Xa has shown that bispidine scaffold provides a 3D-arrangement of all substituents and a direction for the ferrocene group to fill the S4 pocket for both thrombin and factor Xa.
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