Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Experimental binding energies in supramolecular complexes
On the basis of many literature measurements, a critical overview is given on essential
noncovalent interactions in synthetic supramolecular complexes, accompanied by analyses …
noncovalent interactions in synthetic supramolecular complexes, accompanied by analyses …
Glycomimetics versus multivalent glycoconjugates for the design of high affinity lectin ligands
One could certainly highlight a conceptual resemblance between social interactions as the
basis of societies and civilizations and the ability of molecules to interact in a noncovalent …
basis of societies and civilizations and the ability of molecules to interact in a noncovalent …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design
Recent calorimetric studies of interactions between small molecules and biomolecular
targets have generated renewed interest in the phenomenon of entropy-enthalpy …
targets have generated renewed interest in the phenomenon of entropy-enthalpy …
Classification of current scoring functions
J Liu, R Wang - Journal of chemical information and modeling, 2015 - ACS Publications
Scoring functions are a class of computational methods widely applied in structure-based
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
Designing the nanoparticle–biomolecule interface for “targeting and therapeutic delivery”
The endogenous transport mechanisms which occur in living organisms have evolved to
allow selective transport and processing operate on a scale of tens of nanometers. This …
allow selective transport and processing operate on a scale of tens of nanometers. This …
Ligand-binding affinity estimates supported by quantum-mechanical methods
One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …
energies for the binding of a small molecule to a biological macromolecule, which has …
Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit [7] uril
The displacement of perturbed water upon binding is believed to play a critical role in the
thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and …
thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and …
An effective MM/GBSA protocol for absolute binding free energy calculations: A case study on SARS-CoV-2 spike protein and the human ACE2 receptor
The binding free energy calculation of protein–ligand complexes is necessary for research
into virus–host interactions and the relevant applications in drug discovery. However, many …
into virus–host interactions and the relevant applications in drug discovery. However, many …