Steered Molecular Dynamics (SMD) has been seen to provide the potential of mean force
(PMF) along a peptide unfolding pathway effectively but at significant computational cost …

SARS-CoV-2 virus, the causative agent of Covid-19, has fired up a global pandemic. The
virus interacts with the human receptor angiotensin-converting enzyme 2 (ACE2) for an …

The rapid development of experimental and computational techniques has changed
fundamentally our understanding of cellular-membrane transport. The advent of powerful …

Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological
systems. Visualizing ET dynamics could provide key insight into understanding and possibly …

Transport of various molecules facilitated with membrane proteins is necessary for
maintaining homeostasis in living cells. In humans, dysfunction of these proteins leads to …

Voltage-gated ion channels are responsible for the generation and propagation of action
potentials in electrically excitable cells. Molecular dynamics simulations have become a …

We present a generalization of Jarzynski's equality, applicable to quantum systems, that is
related to discretized mechanical work and free-energy changes. The theory is based on a …

Crystal structures of several bacterial Nav channels have been recently published and
molecular dynamics simulations of ion permeation through these channels are consistent …

We use a stepwise pulling protocol in molecular dynamics simulations to identify how a G-
quadruplex selects and conducts Na+, K+, and NH4+ ions. By estimating the minimum free …

The ability of biological ion channels to conduct selected ions across cell membranes is
critical for the survival of both animal and bacterial cells. Numerous investigations of ion …