CLC chloride channels and transporters: structure, function, physiology, and disease
TJ Jentsch, M Pusch - Physiological reviews, 2018 - journals.physiology.org
CLC anion transporters are found in all phyla and form a gene family of eight members in
mammals. Two CLC proteins, each of which completely contains an ion translocation …
mammals. Two CLC proteins, each of which completely contains an ion translocation …
[HTML][HTML] Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations
TJ Harpole, L Delemotte - Biochimica Et Biophysica Acta (BBA) …, 2018 - Elsevier
The expansion of computational power, better parameterization of force fields, and the
development of novel algorithms to enhance the sampling of the free energy landscapes of …
development of novel algorithms to enhance the sampling of the free energy landscapes of …
A quantitative paradigm for water-assisted proton transport through proteins and other confined spaces
Water-assisted proton transport through confined spaces influences many phenomena in
biomolecular and nanomaterial systems. In such cases, the water molecules that fluctuate in …
biomolecular and nanomaterial systems. In such cases, the water molecules that fluctuate in …
Ion and lipid orchestration of secondary active transport
D Drew, O Boudker - Nature, 2024 - nature.com
Transporting small molecules across cell membranes is an essential process in cell
physiology. Many structurally diverse, secondary active transporters harness …
physiology. Many structurally diverse, secondary active transporters harness …
Accurate and transferable reactive molecular dynamics models from constrained density functional theory
Chemical reactions constitute the central feature of many liquid, material, and biomolecular
processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical …
processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical …
Multiscale Kinetic Modeling Reveals an Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter
Despite several years of research, the ion exchange mechanisms in chloride/proton
antiporters and many other coupled transporters are not yet understood at the molecular …
antiporters and many other coupled transporters are not yet understood at the molecular …
Understanding and tracking the excess proton in ab initio simulations; insights from IR spectra
C Li, JMJ Swanson - The Journal of Physical Chemistry B, 2020 - ACS Publications
Proton transport in aqueous media is ubiquitously important in chemical and biological
processes. Although ab initio molecular dynamics (AIMD) simulations have made great …
processes. Although ab initio molecular dynamics (AIMD) simulations have made great …
Molecular dynamics simulation of complex reactivity with the rapid approach for proton transport and other reactions (RAPTOR) software package
Simulating chemically reactive phenomena such as proton transport on nanosecond to
microsecond and beyond time scales is a challenging task. Ab initio methods are unable to …
microsecond and beyond time scales is a challenging task. Ab initio methods are unable to …
Proton-induced conformational and hydration dynamics in the influenza A M2 channel
The influenza A M2 protein is an acid-activated proton channel responsible for acidification
of the inside of the virus, a critical step in the viral life cycle. This channel has four central …
of the inside of the virus, a critical step in the viral life cycle. This channel has four central …
Influenza A M2 inhibitor binding understood through mechanisms of excess proton stabilization and channel dynamics
Prevalent resistance to inhibitors that target the influenza A M2 proton channel has
necessitated a continued drug design effort, supported by a sustained study of the …
necessitated a continued drug design effort, supported by a sustained study of the …