Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions
… in mixed solvents are able to reproduce protein–ligand … that a solvent site and a protein–ligand
interaction coincide whenever the distance between the solvent site center and the ligand …
interaction coincide whenever the distance between the solvent site center and the ligand …
Ternary complexes in solution. 35. Intramolecular hydrophobic ligand-ligand interactions in mixed ligand complexes containing an aliphatic amino acid
BE Fischer, H Sigel - Journal of the American Chemical Society, 1980 - ACS Publications
… in mixed solvents.39·40 Nemethy and Scheraga3·37 calculated for an interaction between
leucine and phenylalanine a value of about 2 M-1 for $$ ) (25 C) in aqueous solution. …
leucine and phenylalanine a value of about 2 M-1 for $$ ) (25 C) in aqueous solution. …
A simple model for salvation in mixed solvents: applications to the stabilization and destabilization of macromolecular structures
JA Schellman - Biophysical chemistry, 1990 - Elsevier
… solvent acts as one of the ligands. Thermodynamic analysis then shows that thermodynamic
binding (ie, selective interaction… relative interaction of a solute and the principal solvent with …
binding (ie, selective interaction… relative interaction of a solute and the principal solvent with …
Substituent and solvent effects in the spectra and structure of some mixed-ligand copper (II) chelates containing β-ketoenols
C Tsiamis, M Themeli - Inorganica chimica acta, 1993 - Elsevier
… and formation of the corresponding mixed-ligand chelates. Organic solvents may be equally
well … is observed when nucleophilic species regarding the interactions with solvents and the …
well … is observed when nucleophilic species regarding the interactions with solvents and the …
… complexes of solution. 48. Influence of organic solvents on intramolecular aromatic-ring stacks in aqueous mixed-ligand metal ion complexes. Opposing solvent …
H Sigel, R Malini-Balakrishnan… - Journal of the American …, 1985 - ACS Publications
… may be solvent-dependent: in water, an intramolecular stack is formed, while in the mixed
solvents, in … is solely dueto an intramolecular ligand-ligand interaction, a problem to be further …
solvents, in … is solely dueto an intramolecular ligand-ligand interaction, a problem to be further …
… hydrophobic ligand-ligand interactions on ligand structure, geometry of the coordination sphere of the metal ion, and solvent composition. Opposing solvent effects
G Liang, R Tribolet, H Sigel - Inorganic Chemistry, 1988 - ACS Publications
… The influence of the solvent composition … solventdependent: in water, a “simple” (though
not rigid) intramolecular hydrophobic ligand-ligand adduct is formed, while in the mixed solvents…
not rigid) intramolecular hydrophobic ligand-ligand adduct is formed, while in the mixed solvents…
Organic solvents identify specific ligand binding sites on protein surfaces
E Liepinsh, G Otting - Nature biotechnology, 1997 - nature.com
… solvent molecules as detection probes. Exchange of magnetization between the "H nuclei of
the protein and the ligands through dipole-dipole interactions … and 100 ms mixing time. The …
the protein and the ligands through dipole-dipole interactions … and 100 ms mixing time. The …
Effect of solvents in mixed-ligand supramolecular self-assembly architectures
R Takjoo, JT Mague - Polyhedron, 2017 - Elsevier
… of the coordinated solvent form the equatorial … solvent molecules and phenoxy oxygen
atoms. Moreover, the self-assembly along the c axis with C–H⋯O and C–H⋯ π ring interactions …
atoms. Moreover, the self-assembly along the c axis with C–H⋯O and C–H⋯ π ring interactions …
Influence of solvent and ligand-structure on the extent of intramolecular stacking interactions in mixed ligand complexes
H Sigel, KH Scheller, UK Häring… - Inorganica Chimica …, 1983 - Elsevier
… Ligands R(CH 2 ) n COO − with n = 0 or n > 1 form ternary complexes with a less pronounced
intramolecular stacking interaction. Variation of the solvent composition also leads to a …
intramolecular stacking interaction. Variation of the solvent composition also leads to a …
Protonation equilibria of biologically active ligands in mixed aqueous organic solvents
AA El-Sherif, MM Shoukry… - Bioinorganic …, 2014 - Wiley Online Library
… mixed solvents. For different compositions of organic … -ion interactions resulting from the
decreasing dielectric constant and from changes in solvent-ion and solvent-solvent interactions […
decreasing dielectric constant and from changes in solvent-ion and solvent-solvent interactions […
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