S. Perez-Conesa

Free energy landscapes of KcsA inactivation

This study uses enhanced sampling simulations to analyze the free energy landscape of KcsA inactivation, identifying key residues and force field dependencies in the process.

Identification of electroporation sites in the complex lipid organization of the plasma membrane

This study identifies electroporation sites in the plasma membrane by combining simulations, machine learning, and Bayesian analysis, showing pores form in lipid domains with high polyunsaturated lipid density and depend on mechanical properties and electric field polarity.

Allosteric effect of nanobody binding on ligand-specific active states of the β2-Adrenergic Receptor

This study investigates how nanobody binding stabilizes the active state of the β2-adrenergic receptor and modulates ligand affinity through conformational changes and allosteric signaling.

Probing effects of the SARS-CoV-2 E protein on membrane curvature and intracellular calcium

This study investigates the SARS-CoV-2 E protein's effects on membrane curvature and intracellular calcium, using experimental and computational methods.

Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel

The paper uses molecular dynamics simulations and NMR data to identify the activated state of the KcsA ion channel that best matches experimental SSNMR results.

Network analysis reveals how lipids and other cofactors influence membrane protein allostery

The paper extends residue interaction networks to include lipids and small molecules, showing their role in membrane protein allostery using three protein examples.