Chemically modified biomacromolecules─ ie, proteins, nucleic acids, glycans, and lipids─
have become crucial tools in chemical biology. They are extensively used not only to …

The interactions of DNA, whether long, hundred base pair chains or short‐chained
oligonucleotides, with ligands play a key role in the field of structural biology. Its biological …

The p K a's of substituted thiols are important for understanding their properties and
reactivities in applications in chemistry, biochemistry, and material chemistry. For a …

Biological channels embedded in cell membranes regulate ionic transport by responding to
external stimuli such as pH, voltage, and molecular binding. Mimicking the gating properties …

Knowledge of the possible ionization states of a pharmaceutical substance, embodied in the
p K a values (logarithm of the acid dissociation constant), is vital for understanding many …

The SMD implicit solvation model augmented with one and four explicit water molecules
was used to calculate p K a's and redox potentials of N-methyl-substituted nucleic acid …

Quantum chemical implicit solvent models are used widely to estimate aqueous redox
potentials. We compared the accuracy of several popular implicit solvent models (SM8 …

Extrudable G-quadruplex hydrogels were prepared at physiological pH. Gels with suitable
mechanical properties were explored as 3D-bioinks. The 3D printing process is driven by …

Develo** accurate quantum chemical approaches for calculating p K as is of broad
interest. Useful accuracy can be obtained by using density functional theory (DFT) in …

The interaction of conjugated polyelectrolyte, PPE-SO3–, with platinum (II) complexes,[Pt
(tpy)(C CC6H4− CH2NMe3-4)](OTf) 2 (1) and [Pt (tpy)(C C–CH2NMe3)](OTf) 2 (2), has …