Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …

Wordom is a versatile, user‐friendly, and efficient program for manipulation and analysis of
molecular structures and dynamics. The following new analysis modules have been added …

We present the first microsecond MD simulation of B-DNA. Trajectory shows good
agreement with available data and clarifies the μs dynamics of DNA. The duplex is sampling …

Statistical and epidemiological data imply temperature sensitivity of the SARS-CoV-2
coronavirus. However, the molecular level understanding of the virus structure at different …

Guanine-rich DNA repeat sequences located at the terminal ends of chromosomal DNA can
fold in a sequence-dependent manner into G-quadruplex structures, notably the terminal …

Error-bounded lossy compression has been effective in significantly reducing the data
storage/transfer burden while preserving the reconstructed data fidelity very well. Many error …

The endemic nature of the Ebola virus disease in Africa underscores the need for
prophylactic and therapeutic drugs that are affordable and easy to administer. Through a …

We present a systematic study of B-DNA flexibility in aqueous solution using long-scale
molecular dynamics simulations with the two more recent versions of nucleic acids force …

New hardware, massively parallel and graphical processing unit‐based computers in
particular, has boosted molecular simulations to levels that would be unthinkable just a …

More than 1700 trajectories of proteins representative of monomeric soluble structures in the
protein data bank (PDB) have been obtained by means of state-of-the-art atomistic …