A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …

Transferable high dimensional neural network potentials (HDNNPs) have shown great
promise as an avenue to increase the accuracy and domain of applicability of existing …

Acid-base dissociation constant (pK a) is a key physicochemical parameter in chemical
science, especially in organic synthesis and drug discovery. Current methodologies for pK a …

Multifunctional compounds may form different prototropic isomers under different conditions,
which are known as protomers/deprotomers. In biological systems, these …

Prediction of tautomers plays an essential role in computer-aided drug discovery. However,
it remains a challenging task nowadays to accurately predict the canonical tautomeric form …

Understanding the dissociation of polyprotic acids in solution is important for many branches
of chemistry and related sciences. A most important and at the same time knotty problem is …

We propose a more rigorous definition for the recently introduced concept of p K 50. The
value of p K 50 should be associated not with a “functional group”, as originally postulated …

In contrast to the computational generation of conventional tautomers, the analogous
operation that would produce ring-chain tautomers is rarely available in cheminformatics …

The accurate prediction of aqueous pKa values for tautomerizable compounds is a
formidable task, even for the most established in silico tools. Empirical approaches often fall …