K. Immadisetty

An Investigation of the YidC-Mediated Membrane Insertion of Pf3 Coat Protein Using Molecular Dynamics Simulations

This study uses molecular dynamics simulations to investigate the YidC-mediated insertion of Pf3 coat protein, revealing the role of YidC's hydrophilic groove in protein transport.

Importance of AB domain in parvalbumins' calcium binding affinity

This study investigates how the AB domain of parvalbumins affects calcium and magnesium binding affinity using molecular dynamics simulations and finds that the AB domain enhances binding efficiency through structural reorganization and helicity changes.

Modulation of P2X4 pore closure by magnesium,potassium, and ATP

This study uses molecular dynamics simulations to show that Mg2+ and K+ ions bound to specific sites on P2X4 receptors stabilize or destabilize the open state of the channel depending on ATP binding.

Elucidating the Molecular Basis of pH Activation of an Engineered Mechanosensitive Channel

This paper uses molecular dynamics simulations to elucidate the atomic-level activation mechanism of an engineered MscL channel triggered by pH changes, identifying key structural changes and interactions involved.

Mechanistic picture for chemo-mechanical couplings in a bacterial proton-coupled oligopeptide transporter from Streptococcus thermophilus

The paper uses molecular dynamics simulations to investigate chemo-mechanical couplings in a bacterial proton-coupled oligopeptide transporter, identifying key residues involved in conformational changes and substrate transport.

Structural determinants of calcium binding beyond the EF-hand binding site: A study of alpha parvalbumins

This study investigates the structural factors influencing calcium binding in alpha parvalbumins, finding that both local and non-local protein properties contribute to Ca2+ affinity and Mg2+ selectivity.

The Role of a Crystallographically Unresolved Cytoplasmic Loop in Stabilizing the Bacterial Membrane Insertase YidC2

The paper uses molecular dynamics simulations to show that the unresolved C2 loop in YidC2 stabilizes the protein structure and interacts with lipid head groups.