W. M. Botello-Smith

A Piezo1 open state reveals a multi-fenestrated ion permeation pathway

The paper uses molecular dynamics simulations to study Piezo1 channel opening and identifies a multi-fenestrated ion permeation pathway.

Free energy and kinetics of cAMP permeation through connexin26 hemichannel with and without voltage

This study investigates the free energy and kinetics of cAMP permeation through connexin26 hemichannels using simulations, revealing binding sites, directional transition rates, and the role of voltage and ions.

In silico prediction of ARB resistance: A first step in creating personalized ARB therapy

This study predicts ARB resistance by simulating how nsSNPs in the AT1R gene affect drug binding, achieving 60% accuracy in predicting resistance.

Investigating Protein-Protein Allosteric Network using Current-Flow Scheme

The paper expands a current-flow betweenness method to study protein-protein allosteric regulation by analyzing mutations at the ALK2-FKBP12 interface.

Polymodal Allosteric Regulation of Type 1 Serine/Threonine Kinase Receptors via a Conserved Electrostatic Lock

This paper identifies a conserved electrostatic lock in STKR1 kinases that regulates kinase activity through a salt-bridge, showing how phosphorylation, FKBP12 dissociation, and mutations disrupt this lock to cause leaky signaling.

Chemical Gating of the Mechanosensitive Piezo1 Channel by Asymmetric Binding of its Agonist Yoda1

The paper identifies the minimal region of Piezo1 responsible for Yoda1 binding and shows that asymmetric binding to a single subunit is sufficient for channel activation.