The carbonization mechanism in polyacrylonitrile (PAN) based carbon nanofibers is studied
using ReaxFF molecular dynamics simulations. Simulations are performed at two …

Zinc-dependent histone deacetylase 8 (HDAC8) catalyzes the removal of acetyl moieties
from histone tails, and is critically involved in regulating chromatin structure and gene …

A comparison of the performance of various density functional methods including long‐
range corrected and dispersion corrected methods [MPW1PW91, B3LYP, B3PW91, B97‐D …

It is of significant biological interest and medical importance to develop class-and isoform-
selective histone deacetylase (HDAC) modulators. The impact of the linker component on …

A theoretical molecular design for efficient singlet fission (SF) is performed for several
heteroacene models involving nitrogen (N) atoms based on the diradical character criterion …

The different coordination modes and fast ligand exchange of zinc coordination has been
suggested to be one key catalytic feature of the zinc ion which makes it an invaluable metal …

Sir2 enzymes catalyze the NAD+-dependent protein deacetylation and play critical roles in
epigenetics, cell death, and lifespan regulation. In spite of a current flurry of experimental …

The newly developed density functional M06-2x was used to predict the structures and
stacking interactions of the nucleic acid base dimers of uracil and thymine. This study …

In the current work, a series of bithiopheneimide (BTI)-based D–A copolymers were
investigated based on the reported PDTSBTI (1) to screen excellent molecules toward …

A distinct protein lysine methyltransferase (PKMT) only transfers a certain number of methyl
group (s) to its target lysine residue in spite of the fact that a lysine residue can be either …