Antibodies (Abs) are a crucial component of the immune system and are often used as
diagnostic and therapeutic agents. The need for high‐affinity and high‐specificity antibodies …

This article reports on the calibration and validation of a new GROMOS-compatible
parameter set 2016H66 for small organic molecules in the condensed phase. The …

Computational techniques see widespread use in pharmaceutical drug discovery, but
typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free …

We review recent developments in our understanding of molecular recognition and ligand
association, focusing on two major viewpoints:(a) studies that highlight new physical insight …

The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

Microtubule-targeting agents (MTAs) are effective drugs for cancer treatment. A novel diaryl
[1, 2] oxazole class of compounds binding the colchicine site was synthesized as cis …

Molecular mechanics force fields, which are commonly used in biomolecular modeling and
computer-aided drug design, typically treat nonbonded interactions using a limited library of …

Activated coagulation factor XI (FXIa) is a highly attractive antithrombotic target as it
contributes to the development and progression of thrombosis but is thought to play only a …

This review aims to examine literature where different force fields are compared by their
performances in conformational analysis and searching of organic molecules …

The receptor-binding domain (RBD) of the protein S SARS-CoV-2 is considered to be one of
the appealing targets for developing a vaccine against COVID-19. The choice of an …