Over the past few decades, the number of available structural bioinformatics pipelines,
libraries, plugins, web resources and software has increased exponentially and become …

Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular
studies to investigate the dynamics, energetics, and interactions of a wide range of …

Background The molecular dynamics is an approach to obtain kinetic and thermodynamic
characteristics of biomolecular structures. The molecular dynamics simulation softwares are …

This review provides information on available methods for engineering glycan-binding
proteins (GBP). Glycans are involved in a variety of physiological functions and are found in …

Abstract Heat shock protein 90 (Hsp90) is considered an attractive therapeutic target for
cancer treatment due to its high expression in many cancers. In this study, four potent Hsp90 …

The receptor-binding domain (RBD) and the main protease (Mpro) of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2) play a crucial role in the entry and …

Four pharmaceutically relevant nucleoside analogues (5-fluoro-2′-deoxyuridine, 5-chloro-
2′-deoxyuridine, 5-bromo-2′-deoxyuridine, and 5-iodo-2′-deoxyuridine) have been …

Abyssomicin C and its atropisomer are potent inhibitors of bacterial folate metabolism. They
possess complex polycyclic structures, and their biosynthesis has been shown to involve …

A 2-step flow-based chemo-enzymatic synthesis of selected cinnamoyl tryptamines as
potential cosmetic ingredients has been developed. A first reaction catalyzed by immobilized …

Computational chemistry is an increasingly active field due to the improvement of computing
resources and theoretical tools. However, its use remains usually limited to technically …