Water in nanopores and biological channels: a molecular simulation perspective

CI Lynch, S Rao, MSP Sansom - Chemical reviews, 2020 - ACS Publications
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Transcendent Aspects of Proton Channels

TE DeCoursey - Annual review of physiology, 2024 - annualreviews.org
A handful of biological proton-selective ion channels exist. Some open at positive or
negative membrane potentials, others open at low or high pH, and some are light activated …

Predicting mutational effects on receptor binding of the spike protein of SARS-CoV-2 variants

C Bai, J Wang, G Chen, H Zhang, K An… - Journal of the …, 2021 - ACS Publications
The pandemic caused by SARS-CoV-2 has cost millions of lives and tremendous
social/financial loss. The virus continues to evolve and mutate. In particular, the recently …

Critical differences between the binding features of the spike proteins of SARS-CoV-2 and SARS-CoV

C Bai, A Warshel - The Journal of Physical Chemistry B, 2020 - ACS Publications
The COVID-19 caused by SARS-CoV-2 has spread globally and caused tremendous loss of
lives and properties, and it is of utmost urgency to understand its propagation process and to …

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

RD Astumian, C Pezzato, Y Feng, Y Qiu… - Materials Chemistry …, 2020 - pubs.rsc.org
A major goal in the design of synthetic molecular machines is the creation of pumps that can
use the input of energy to transport material from a reservoir at low chemical potential to a …

Predicting Mutational Effects on Ca2+-Activated Chloride Conduction of TMEM16A Based on a Simulation Study

Y Zhang, K Wu, Y Li, S Wu, A Warshel… - Journal of the American …, 2024 - ACS Publications
The dysfunction and defects of ion channels are associated with many human diseases,
especially for loss-of-function mutations in ion channels such as cystic fibrosis …

Functions and mechanisms of the voltage-gated proton channel Hv1 in brain and spinal cord injury

J He, RM Ritzel, J Wu - Frontiers in Cellular Neuroscience, 2021 - frontiersin.org
The voltage-gated proton channel Hv1 is a newly discovered ion channel that is highly
conserved among species. It is known that Hv1 is not only expressed in peripheral immune …

Voltage-dependent structural models of the human Hv1 proton channel from long-timescale molecular dynamics simulations

AD Geragotelis, ML Wood… - Proceedings of the …, 2020 - National Acad Sciences
The voltage-gated Hv1 proton channel is a ubiquitous membrane protein that has roles in a
variety of cellular processes, including proton extrusion, pH regulation, production of …

Dissecting the ultrafast stepwise bidirectional proton relay in a blue-light photoreceptor

Z Chen, XW Kang, Y Zhou, Z Zhou, S Tang… - Journal of the …, 2023 - ACS Publications
Proton relays through H-bond networks are essential in realizing the functionality of protein
machines such as in photosynthesis and photoreceptors. It has been challenging to dissect …

Voltage-gated proton channels from fungi highlight role of peripheral regions in channel activation

C Zhao, F Tombola - Communications Biology, 2021 - nature.com
Here, we report the identification and characterization of the first proton channels from fungi.
The fungal proteins are related to animal voltage-gated Hv channels and are conserved in …