Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

Background: Force fields are used in a wide variety of contexts for classical molecular
simulation, including studies on protein-ligand binding, membrane permeation, and …

Biomolecular simulations have become an essential tool in contemporary drug discovery,
and molecular mechanics force fields (FFs) constitute its cornerstone. Developing a high …

Generating low-energy molecular conformers is a key task for many areas of computational
chemistry, molecular modeling and cheminformatics. Most current conformer generation …

Force fields form the basis for classical molecular simulations, and their accuracy is crucial
for the quality of, for instance, protein–ligand binding simulations in drug discovery. The …

Conformation generation of protein-bound peptides is critical for the determination of protein–
peptide complex structures. Despite significant progress in conformer generation of small …

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing
challenge in computational chemistry. This task is of great importance for predicting structure …

The geometry of a molecule plays a significant role in determining its physical and chemical
properties. Despite its importance, there are relatively few studies on ring puckering and …

Progress in structure determination of G protein-coupled receptors (GPCRs) has made it
possible to apply structure-based drug design (SBDD) methods to this pharmaceutically …

Knowing solution structures of cyclic peptides is essential for predicting pharmacokinetic
properties for drug discovery. Here, we report the MacroConf dataset along with …