B. Selvam

Energetics of substrate transport in proton-dependent oligopeptide transporters

This study uses molecular dynamics simulations to analyze the transport mechanism of Ala-Ala through PepTSo, revealing conformational changes and free energy barriers influenced by substrate binding.

Atomistic Insights Into The Mechanism of Dual Affinity Switching In Plant Nitrate Transporter NRT1.1

The paper uses simulations to explain how phosphorylation regulates dual-affinity switching in the plant nitrate transporter NRT1.1 by stabilizing transport states and decoupling dimer dynamics.

Why does Δ9-Tetrahydrocannabinol act as a partial agonist of cannabinoid receptors?

This study investigates the molecular mechanism of partial agonism in cannabinoid receptors, finding that THC stabilizes both agonist and antagonist-like poses through its alkyl side chain, leading to partial receptor activation.

Deep Mutagenesis of a Transporter for Uptake of a Non-Native Substrate Identifies Conformationally Dynamic Regions

This study uses deep mutagenesis to identify mutations enhancing APP+ import by SERT, revealing conformational dynamics and mutationally tolerant regions along the permeation pathway.

Distinct Binding Mechanisms for Allosteric Sodium Ion In Cannabinoid Receptors

This study uses molecular dynamics simulations to investigate Na+ binding mechanisms in cannabinoid receptors CB1 and CB2, identifying distinct binding sites and pathways.

How antiporters exchange substrates across the cell membrane? An atomic-level description of the complete exchange cycle in NarK

This study uses molecular dynamics simulations to describe the complete substrate exchange cycle of the antiporter NarK, revealing how paired basic residues facilitate substrate exchange.