The molecular effects of dietary acid load on metabolic disease (The Cellular PasaDoble: The Fast-Paced Dance of pH Regulation)
M Williamson, N Moustaid-Moussa… - Frontiers in Molecular …, 2021 - frontiersin.org
Metabolic diseases are becoming more common and more severe in populations adhering
to western lifestyle. Since metabolic conditions are highly diet and lifestyle dependent, it is …
to western lifestyle. Since metabolic conditions are highly diet and lifestyle dependent, it is …
Deactivation blocks proton pathways in the mitochondrial complex I
M Röpke, D Riepl, P Saura, A Di Luca… - Proceedings of the …, 2021 - National Acad Sciences
Cellular respiration is powered by membrane-bound redox enzymes that convert chemical
energy into an electrochemical proton gradient and drive the energy metabolism. By …
energy into an electrochemical proton gradient and drive the energy metabolism. By …
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 …
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 …
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 …
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
Water-mediated proton transfer reactions are central for catalytic processes in a wide range
of biochemical systems, ranging from biological energy conversion to chemical …
of biochemical systems, ranging from biological energy conversion to chemical …
Multiscale simulation of an influenza A M2 channel mutant reveals key features of its markedly different proton transport behavior
The influenza A M2 channel, a prototype for viroporins, is an acid-activated viroporin that
conducts protons across the viral membrane, a critical step in the viral life cycle. Four central …
conducts protons across the viral membrane, a critical step in the viral life cycle. Four central …
Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins
Transition state theory (TST) is widely employed for estimating the transition rate of a
reaction when combined with free energy sampling techniques. A derivation of the transition …
reaction when combined with free energy sampling techniques. A derivation of the transition …
Structural dynamics and catalytic mechanism of ATP13A2 (PARK9) from simulations
ATP13A2 is a gene encoding a protein of the P5B subfamily of ATPases and is a PARK
gene. Molecular defects of the gene are mainly associated with variations of Parkinson's …
gene. Molecular defects of the gene are mainly associated with variations of Parkinson's …
Proton Transport in Biomolecular Systems: Modeling and Applications to Mitochondrial Respiratory Complex I
J Zuchniarz - 2023 - search.proquest.com
Proton transport, the movement of hydrogen ions across membranes, is a pervasive
biological process which appears in many contexts and is central to cellular energy …
biological process which appears in many contexts and is central to cellular energy …