Browsing Τμήμα Φυσικής / Department of Physics by Subject "ligand"
Now showing items 1-4 of 4
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Article
Free energy simulations come of age: Protein-ligand recognition
(2002)In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...
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Article
Lead halide perovskites and other metal halide complexes as inorganic capping ligands for colloidal nanocrystals
(2014)Lead halide perovskites (CH3NH3PbX3, where X = I, Br) and other metal halide complexes (MXn, where M = Pb, Cd, In, Zn, Fe, Bi, Sb) have been studied as inorganic capping ligands for colloidal nanocrystals. We present the ...
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Article
Proteus and the design of ligand binding sites
(2016)This chapter describes the organization and use of Proteus, a multitool computational suite for the optimization of protein and ligand conformations and sequences, and the calculation of pKα shifts and relative binding ...
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Article
Recognition of ribonuclease A by 3′-5′-pyrophosphate-linked dinucleotide inhibitors: A molecular dynamics/continuum electrostatics analysis
(2007)The proteins of the pancreatic ribonuclease A (RNase A) family catalyze the cleavage of the RNA polymer chain. The development of RNase inhibitors is of significant interest, as some of these compounds may have a therapeutic ...