The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

DNA, beyond its canonical B-form double helix, adopts various alternative conformations,
among which the i-motif, emerging in cytosine-rich sequences under acidic conditions, holds …

In this paper we tackle the problem of generating conformers of a molecule in 3D space
given its molecular graph. We parameterize these conformers as continuous functions that …

Microbial studies of the Mediterranean sponge Tethya aurantium led to the isolation of the
fungus Bartalinia robillardoides strain LF550. The strain produced a number of secondary …

RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods
to assess different conformational analysis protocols. Our reference calculations …

The constitution of the aglycon of nudicaulin has been revised to be a pentacyclic indole
alkaloid. The relative and absolute configurations of the two diastereomers, nudicaulins I …

We present two sets of tunings that are broadly applicable to conformer searches of isolated
molecules using a genetic algorithm (GA). In order to find the most efficient tunings for the …

We present a computational investigation of the conformational response of phycocyanobilin
(PCB) to the ability of solvents to form hydrogen bonds. PCB is the chromophore of several …

In this article, we extend the movable type (MT) sampling method to molecular
conformational searches (MT-CS) on the free energy surface of the molecule in question …