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 …

This review summarizes the isolation, chemical identification, and biochemical activities of
Camellia triterpenoid saponins, updating a previous review and encompassing all new …

CDK4 is an enzyme often associated with various forms of cancer. Since an abnormal
function of the CDK4-cyclin D1 protein complex can play a pivotal role in causing various …

Most drug discovery programs today originate by selection of 'hit'molecules resulting from
assays against large compound screening libraries. The chemical space in which these hits …

This research aims to find out whether the 1, 2, 4-triazine and its derivatives have antifungal
effects and can protect humans from infection with Candida albicans. Molecular docking and …

Drug binding involves changes of the local water structure around proteins including water
rearrangements across surface-solvation layers around protein and ligand portions exposed …

Delivery of poorly soluble anticancer drugs can be achieved by employing polymeric drug
delivery systems, capable of forming stable self-assembled nanocarriers with drug …

With a view to improving the consistency of free energy perturbation calculations in Monte
Carlo simulations of protein–ligand complexes, we have implemented the replica exchange …

Recognition and complex formation between proteins and carbohydrates is a key issue in
many important biological processes. Determination of the three-dimensional structure of …

In the framework of the 2015 D3R inaugural grand challenge, blind binding pose and affinity
predictions were performed for a set of 180 ligands of the Heat Shock Protein HSP90-α …