K. G. Ayappa

Cholesterol catalyzes unfolding in membrane inserted motifs of the pore forming protein cytolysin A

This study shows cholesterol stabilizes an unfolded intermediate in the pore-forming toxin ClyA, lowering free energy barriers and enhancing pore formation kinetics.

Modulated protein-sterol interactions drive oxysterol-induced impaired CXCR4 signalling

This study investigates how oxysterols impair CXCR4 signaling by disrupting cholesterol-protein interactions and altering signaling residue conformations.

Computing the mechanism of α-helix to β-sheet transition in proteins using the finitetemperature string method

This paper uses the finite temperature string method with path collective variables to study the α-helix to β-sheet transition in a mini G-protein, revealing the intermediate steps and energy landscape of the structural change.

Conformational flexibility is a key determinant of the lytic activity of the pore forming protein, Cytolysin A

This study shows that conformational flexibility in the β-tongue and N-terminus regions of ClyA is essential for its lytic activity and membrane-mediated conformational transition.

A Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

This paper develops a generic force field for simulating native protein structures using dissipative particle dynamics, validated on model peptides and proteins.

An In silico Algorithm for Identifying Amino Acids that Stabilize Oligomeric Membrane-Toxin Pores through Electrostatic Interactions

This paper develops an in silico algorithm to identify amino acids stabilizing PFT pores via electrostatic interactions, validated by mutagenesis experiments.