[HTML][HTML] Quantum chemical package Jaguar: A survey of recent developments and unique features

Y Cao, T Balduf, MD Beachy, MC Bennett… - The Journal of …, 2024‏ - pubs.aip.org
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 …

Quantum simulation of preferred tautomeric state prediction

Y Shee, TL Yeh, JY Hsiao, A Yang, YC Lin… - npj Quantum …, 2023‏ - nature.com
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 …

Large computational survey of intrinsic reactivity of aromatic carbon atoms with respect to a model aldehyde oxidase

DS Levine, LD Jacobson… - Journal of Chemical …, 2023‏ - ACS Publications
Aldehyde oxidase (AOX) and other related molybdenum-containing enzymes are known to
oxidize the C–H bonds of aromatic rings. This process contributes to the metabolism of …

[HTML][HTML] Towards understanding of stepwise acid-base dissociation in systems inclined to tautomerism: Nitro derivatives of fluorescein in dimethyl sulfoxide

NO Mchedlov-Petrossyan, TA Cheipesh… - Journal of Molecular …, 2023‏ - Elsevier
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 …