Membrane Proteins Structure and Function
A snapshot from Molecular Dynamics(MD) simulations of vSGLT
Membrane proteins(e.g, enzymes, receptors, ion channels, transporters, etc.) play crucial roles in all organisms, and they are the primary drug targets for pharmaceuticals. Our general goal is to understand various membrane proteins’ functional properties and identify suitable drugs to control their biological functions.
Publications
Stochastic steps in secondary active sugar transport
Secondary active transporters, such as those that adopt the leucine-transporter fold, are found in all domains of life, and they have …
Structural determinants of water permeation through the sodium-galactose transporter vSGLT
Sodium-glucose transporters (SGLTs) facilitate the movement of water across the cell membrane, playing a central role in cellular …
Energetics of Urea Permeation through Sodium-Dependent Galactose Cotransporter vSGLT
In human kidneys, the glomeruli filter about 54 g of urea from the blood each day and approximately 12-14 g of which is reabsorbed in …
Insight into the Mechanism of Water Permeation through the Sodium-Galactose Transporter vSGLT from Long Molecular Dynamics Simulations
Sodium-glucose transporters (SGLTs) mediate sugar transport as well as water flow across the cell membrane. Using a series of long …
Understanding Substrate Unbinding from the Sodium-Galactose Co-Transporter vSGLT based on 16 Microseconds of Molecular Simulation
We report the results from 16 microseconds of molecular dynamics (MD) simulations carried out on vSGLT using the Anton supercomputer at …
Water Permeation Through the Sodium-Dependent Galactose Cotransporter vSGLT
It is well accepted that cotransporters facilitate water movement by two independent mechanisms: osmotic flow through a water channel …
The mechanism of sodium and substrate release from the binding pocket of vSGLT
Membrane co-transport proteins that use a five-helix inverted repeat motif have recently emerged as one of the largest structural …
Water permeation through the sodium-dependent galactose cotransporter vSGLT
It is well accepted that cotransporters facilitate water movement by two independent mechanisms: osmotic flow through a water channel …
Computational Approaches to Understanding the Mechanism of Transport in the Na+/Galactose Co-Transporter vSGLT
A number of recent high resolution structures suggest that a larger family of cation coupled substrate transporters share a common core …
Conformational dynamics of the inner pore helix of voltage-gated potassium channels
Voltage-gated potassium (Kv) channels control the electrical excitability of neurons and muscles. Despite this key role, how these …
