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

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

Advances in computational tools for atomic model building are leading to accurate models of
large molecular assemblies seen in electron microscopy, often at challenging resolutions of …

AlphaFold2 and related computational systems predict protein structure using deep learning
and co-evolutionary relationships encoded in multiple sequence alignments (MSAs) …

The interaction of Rebeccamycin with calf thymus (ctDNA) in the absence and presence of
H1 was investigated by molecular dynamics, multi-spectroscopic, and cellular techniques …

Coarse-grained models have long been considered indispensable tools in the investigation
of biomolecular dynamics and assembly. However, the process of simulating such models is …

This work analysed the chemical composition, antioxidant, and enzyme inhibitory activities
of solvent extract (SJ-ME) and fractions (SJ-HF, SJ-EAF, and SJ-MF) of the Stachys riederi …

Two-photon absorption (TPA) fluorescence imaging holds great promise in diagnostics and
biomedicine owing to its unparalleled spatiotemporal resolution. However, the adaptability …

Carbonate electrolytes are commonly used in commercial non-aqueous Li-ion batteries.
However, the high affinity between the solvents and the ions and high flammability of the …

The recent outbreak of novel coronavirus disease-19 (COVID-19) calls for and welcomes
possible treatment strategies using drugs on the market. It is very efficient to apply computer …