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The structure of trans-[Cu(cip)2(OH)2] and DNA optimized considering charged embedding of MM part in QM part in the gas phase.
(A) The ligand docked in binding pocket of BSA. (B) The hydrophobic and hydrophilic amino acid residues surrounding the ligand. (C) The hydrogen bonding interaction distance between ligand and SER 201
DNA- ligand binding pose in major groove of mixed sequence (PDB ID: 423D) (A), in minor groove of DNA crystal structures GC rich (PDB ID: 1QC1) (B), and AT rich (PDB ID: 226D) (C); The hydrogen bonding interaction between DNA and 4-OHPh-tpy, mixed sequenc
The optimized structures of free CO2 and Int6 in the gas phase. The bond lengths are in angstroms
Recent Conference Papers
Recent Crystal Structures
International Collaborations
Conference Papers
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QUATTRO project (Funded by the European Commission)
Finite element analysis and modal testing of an industrial radial flow impeller (Funded by Air Products Inc, USA)