The fundamental importance of water molecules at drug–protein interfaces is now widely
recognised and a significant feature in structure-based drug design. Experimental methods …

The statistical mechanics-based 3-dimensional reference interaction site model with the
Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an …

Molecular docking is one of the most widely used computational tools in structure-based
drug design and is critically dependent on accuracy and robustness of the scoring function …

Antibodies are crucial biomolecules that bring high therapeutic efficacy in medicine and
accurate molecular detection in diagnosis. Many studies have been devoted to analyzing …

Antibodies are one of the most important protein molecules in biopharmaceutics. Due to the
recent advance in technology for producing monoclonal antibodies, many structural data are …

Proteins fold and function in water, and protein–water interactions play important roles in
protein structure and function. In computational studies on protein structure and interaction …

We propose a method based on neural networks to accurately predict hydration sites in
proteins. In our approach, high-quality data of protein structures are used to parametrize our …

Protein-protein Interaction (PPIs) plays a central role in many diseased conditions. Therefore
to target and to modulate PPIs is an efficient approach for the disease treatment. Cancer is …

The mutant K-Ras with aberrant signaling is the primary cause of several cancers. The
proposed study investigated the influence of water molecules in K-Ras crystal structure …

ABSTRACT COVID-19 is a viral disease that has been a threat to the whole world since
2019. Although effective vaccines against the disease have been developed, there are still …