S. Pant

Evolutionary analysis reveals the origin of sodium coupling in glutamate transporters

The paper uses phylogenetics and ancestral protein reconstruction to show that sodium-dependent substrate binding in glutamate transporters evolved before changes in coupling mechanisms.

Resident memory T cell development is associated with AP-1 transcription factor upregulation across anatomical niches.

This study identifies AP-1 transcription factors as key regulators of TRM development across tissues using scRNA-seq and ATAC-seq, revealing a novel mechanism for TRM reactivation.

On the Ca2+ elevation in vascular endothelial cells due to inositol trisphosphate-sensitive store receptor activation: a data-driven modeling approach

The paper constructs and validates a minimalistic model to quantify Ca2+ dynamics in endothelial cells induced by IP3R activation using experimental data.

The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and X-ray diffraction at room temperature

This study determines the crystal structures of SARS-CoV-2 NSP3 macrodomain using neutron and X-ray diffraction, revealing insights into its catalytic mechanism and ligand binding.

Possible Interference in Protein - Protein interaction as a new approach in microinhibition of respiratory pathogens on nasal- oral epithelium: An early on-screen study with reference toSARS-Cov-2-ACE2 binding interference

The paper investigates the interference of Lysine on protein-protein interactions and phospholipid bilayer behavior as a potential micro-inhibition strategy for respiratory pathogens on nasal/oral epithelium.

Microscopic Characterization of the Chloride Permeation Pathway in the Human Excitatory Amino Acid Transporter 1 (EAAT1)

This study identifies a chloride-conducting conformation in human EAAT1 using MD simulations and mutagenesis, revealing a conserved mechanism across SLC1A family transporters.

Structural transitions permitting ligand entry and exit in bacterial fatty acid binding proteins.

This study reveals how FakB1 transitions between closed and open states to facilitate fatty acid exchange with the membrane.

PIP2-dependent coupling of voltage sensor and pore domains in Kv7.2

This study identifies PIP2 binding sites in Kv7.2 channels using simulations and electrophysiology, showing how PIP2 couples voltage sensor and pore domains during activation.

Capturing the interplay of membrane lipids and structural transitions in human ABCA7

This study presents cryo-EM structures of human ABCA7 in open and closed states, revealing lipid interactions and conformational changes, supported by functional analysis and MD simulations.

Glutamate transporters contain a conserved chloride channel with two hydrophobic gates

The paper reports the cryo-EM structure of a glutamate transporter homologue, revealing a conserved chloride channel with two hydrophobic gates that facilitates dual-function transport.

Confronting pitfalls of AI-augmented molecular dynamics using statistical physics

This paper introduces an automated algorithm to improve AI-augmented molecular dynamics by maximizing time-scale separation, tested on three benchmark problems.

Active Participation of Membrane Lipids in Inhibition of Multidrug Transporter P-Glycoprotein

This study uses molecular dynamics simulations to show that tariquidar, a P-glycoprotein inhibitor, recruits lipids into the transporter's lumen, enhancing conformational restriction and inhibiting drug efflux.

Protonation states in SARS-CoV-2 main protease mapped by neutron crystallography

This study determines the protonation states of SARS-CoV-2 main protease using neutron crystallography, revealing a zwitterionic active site with specific charge states of key residues.

Hydrogen-deuterium exchange mass spectrometry captures distinct dynamics upon substrate and inhibitor binding to a transporter

The paper uses HDX-MS, mutagenesis, and MD simulations to show that substrate binding and protonation drive conformational changes in a transporter, while inhibitors prevent this transition.