The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Protein structure prediction is a way to bridge the sequence-structure gap, one of the main
challenges in computational biology and chemistry. Predicting any protein's accurate …

The MArtini Database (MAD-https://mad. ibcp. fr) is a web server designed for the sharing of
structures and topologies of molecules parametrized with the Martini coarse-grained (CG) …

Molecular dynamics simulations have emerged as a powerful tool to study biological
systems at varied length and timescales. The conventional all-atom molecular dynamics …

Abstract Angiotensin-converting enzyme 2 (ACE2) is the first target of SARS-CoV-2 and a
key functional host receptor through which this virus hooks into and infects human cells. The …

Neurodegenerative diseases, such as Alzheimer's disease (AD) and various types of
amyloidosis, are incurable; therefore, understanding the mechanisms of amyloid …

Ohmic heating (OH) is an emerging technology with potential for pasteurization and enzyme
inactivation in mango pulp. This research aimed to investigate the effect of OH and …

Molecular dynamics with coarse-grained models is nowadays extensively used to simulate
biomolecular systems at large time and size scales, compared to those accessible to all …

Finding optimal parameters for force fields used in molecular simulation is a challenging and
time-consuming task, partly due to the difficulty of tuning multiple parameters at once …

The description of protein disordered states is important for understanding protein folding
mechanisms and their functions. In this short review, we briefly describe a simulation …