How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity
Ions
Molecular Docking Simulation
0301 basic medicine
03 medical and health sciences
Binding Sites
Models, Chemical
Metals
Protein Conformation
Computer Simulation
Peptides
Protein Binding
DOI:
10.1039/c4cp04876h
Publication Date:
2015-02-17T14:03:56Z
AUTHORS (2)
ABSTRACT
Factors determining metal-ion selectivity in peptidic sites were elucidated using the recently benchmarked DFT(BP86-D3//COSMO-RS) computational protocol.
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CITATIONS (6)
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