Molecular dynamics simulation for all
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …
composition and structure, functional over a wide range of time scales, and characterized by …
Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …
cell, where key processes such as selective transport of material and exchange of …
Membrane protein structure, function, and dynamics: a perspective from experiments and theory
Membrane proteins mediate processes that are fundamental for the flourishing of biological
cells. Membrane-embedded transporters move ions and larger solutes across membranes; …
cells. Membrane-embedded transporters move ions and larger solutes across membranes; …
Modeling and simulation of ion channels
Transport of ions through pores in membranes is a process of fundamental importance to
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …
Actions and mechanisms of polyunsaturated fatty acids on voltage-gated ion channels
Polyunsaturated fatty acids (PUFAs) act on most ion channels, thereby having significant
physiological and pharmacological effects. In this review we summarize data from numerous …
physiological and pharmacological effects. In this review we summarize data from numerous …
X-ray crystal structure of voltage-gated proton channel
K Takeshita, S Sakata, E Yamashita… - Nature structural & …, 2014 - nature.com
The voltage-gated proton channel Hv1 (or VSOP) has a voltage-sensor domain (VSD) with
dual roles of voltage sensing and proton permeation. Its gating is sensitive to pH and Zn2+ …
dual roles of voltage sensing and proton permeation. Its gating is sensitive to pH and Zn2+ …
Guidelines on clinical presentation and management of nondystrophic myotonias
BC Stunnenberg, S LoRusso, WD Arnold… - Muscle & …, 2020 - Wiley Online Library
The nondystrophic myotonias are rare muscle hyperexcitability disorders caused by gain‐of‐
function mutations in the SCN4A gene or loss‐of‐function mutations in the CLCN1 gene …
function mutations in the SCN4A gene or loss‐of‐function mutations in the CLCN1 gene …
[HTML][HTML] Constant electric field simulations of the membrane potential illustrated with simple systems
Advances in modern computational methods and technology make it possible to carry out
extensive molecular dynamics simulations of complex membrane proteins based on …
extensive molecular dynamics simulations of complex membrane proteins based on …
Arginine side chain interactions and the role of arginine as a gating charge carrier in voltage sensitive ion channels
Gating charges in voltage-sensing domains (VSD) of voltage-sensitive ion channels and
enzymes are carried on arginine side chains rather than lysine. This arginine preference …
enzymes are carried on arginine side chains rather than lysine. This arginine preference …