Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

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 …

One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

We recently published a high quality validation set for testing conformer generators,
consisting of structures from both the PDB and the CSD (Hawkins, PCD et al. J. Chem. Inf …

We validate an automated implementation of a combined Molecular Mechanics/Generalized
Born Surface Area (MM/GBSA) method (VSGB 2.0 energy model) on a large and diverse …

Structure-based drug design is critically dependent on accuracy of molecular docking
scoring functions, and there is of significant interest to advance scoring functions with …

Over the past ten years, the number of three-dimensional protein structures identified by
advanced science and technology increases, and the gene information becomes more …

Sampling low energy conformations of macrocycles is challenging due to the large size of
many of these molecules and the constraints imposed by the macrocycle. We present a new …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …