Publisher Summary This chapter reviews the substituent tautomerism of six-membered
heterocycles that has appeared since 1976. The most significant development since 1976 is …

The performance of the recently proposed partial wave (PW) free energy functional is
compared with those of two previous expressions, Gaussian fluctuation (GF) and …

Inter-and intra-molecular proton-transfers between functional groups in nucleobases play a
principal role in their interactions (pairing) in nucleic acids. Although prototropic …

We assess the performance of free energy expressions so far available in the reference
interaction site model (RISM) integral equation theory. Free energies of solvation in aqueous …

Deep-sea oil and gas extraction and transportation pipelines provide favorable conditions
for the formation of gas hydrates. These hydrate particles can aggregate and block …

In this study, the tautomeric equilibrium between the keto and enol forms has been studied
for five typical ketones and aldehydes: i‐butanal, acetaldehyde, acetone, acetylacetone, and …

Gas‐phase interactions between Pb2+ ions and cytosine (C) were studied by combining
tandem mass spectrometry, infrared multiple photon dissociation spectroscopy, and density …

We have performed long-term molecular dynamics simulations of pyruvate decarboxylase
from Zymomonas mobilis. Nine structures were modeled to investigate mechanistic …

An application of the coupled reference interaction site model (RISM)/simulation
methodology to the calculation of the potential of mean force (PMF) curve in aqueous …

The basic ionization (pk1) and acidic ionization (pk2) constants and equilibrium constant
(KT) of 2HPy and 2MPy were determined. The pk1 (s) of their N-and X-methyl derivatives …