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[HTML][HTML] Quantum chemical package Jaguar: A survey of recent developments and unique features
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 …
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
Quantum simulation of preferred tautomeric state prediction
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 …
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
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 …
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
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 …
of chemistry and related sciences. A most important and at the same time knotty problem is …