- Article
IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules
- William Margerit,
- Antoine Charpentier,
- Cathy Maugis-Rabusseau,
- Johann Christian Schön,
- Nathalie Tarrat and
- Juan Cortés
The exploration of the energy landscape of a chemical system is essential for understanding and predicting its observable properties. In most cases, this is a challenging task due to the high complexity of such landscapes, which often consist of mult...