Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

Moltiverse is an open-source protocol for molecular conformer generation that employs enhanced sampling molecular dynamics simulations. The c1 protocol combines the extended adaptive biasing force (eABF) algorithm with metadynamics, using the radius of gyration to efficiently generate conformer ensembles. This approach produces high-quality, bound-like conformers across diverse molecules, particularly those with high flexibility (15-29 rotatable bonds). The protocol incorporates GAFF2 force field parameterization and GFN2-xTB semi-empirical refinement to ensure structurally correct, low-energy conformers. Moltiverse is built upon established open-source tools (AmberTools 23, NAMD 2.14, XTB 6.6.1, and OpenBabel 3.1.0).

We are pleased to announce that this release (v0.2.0) marks the first stable version of Moltiverse, offering a robust and validated tool for molecular conformer generation under the GPL-3.0 license.