Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

Highlights•Viral protein simulations are among the largest all-atom simulations ever
published.•All-atom simulations reveal the dynamics of viral proteins at chemical …

Flaviviruses are the fastest spreading arthropod-borne viruses that cause severe symptoms
such as hepatitis, hemorrhagic fever, encephalitis, and congenital deformities. Nearly 40 …

Background: At the present time, dengue is one of the most important arboviruses affecting
man, becoming a serious global public health problem, especially in subtropical and tropical …

Zika virus (ZIKV) infection causes Guillain-Barré syndrome and severe birth defects. ZIKV
envelope (E) protein is the major viral protein involved in cell receptor binding and entry and …

The flavivirus genus has several organisms responsible for generating various diseases in
humans. Recently, especially in tropical regions, Zika virus (ZIKV) has raised great health …

The well-tempered, smoothly converging form of the metadynamics algorithm has been
implemented in classical molecular dynamics simulations and used to obtain an estimate of …

Abstract pH-induced conformational changes in dengue virus (DENV) are critical to its ability
to infect host cells. The envelope protein heterodimers that make up the viral envelope shift …

During the fusion of the influenza virus to the host cell, bending of the HA2 chain of
hemagglutinin into a hairpin-shaped structure in a pH-dependent manner facilitates the …