The hydrophobic effect is known to play a pivotal role in many chemical and biochemical processes, including protein folding and aggregation. We study simple hydrophobic and amphiphilic molecular models to probe the hydrophobic effect in liquid and supercooled water.
Effect of urea on the hydration and aggregation of hydrophobic and amphiphilic solute models: Implications to protein aggregation
Free energy convergence in short- and long-length hydrophobic hydration
Protein Denaturation, Zero Entropy Temperature, and the Structure of Water around Hydrophobic and Amphiphilic Solutes
Protein aggregation is associated with various diseases known as proteinopathies. These range from neurodegenerative diseases, such as Alzheimer’s disease and Parkinson’s disease, to type 2 diabetes mellitus and sickle cell disease, a hemoglobinopathy. We study protein and peptide aggregation through molecular dynamics simulations and enhanced sampling methods to gain insight into the aggregation mechanisms. We aim to improve our understanding on the role of water and protein-protein hydrophobic and electrostatic interactions toward the rational design of aggregation inhibitors.
Gabriel F. Martins & N. Galamba (2023) Protein aggregation-inhibition: a therapeutic route from Parkinson’s disease to sickle cell anemia, Critical Reviews in Biochemistry and Molecular Biology
GF Martins, C Nascimento, N Galamba (2023) Mechanistic Insights into Polyphenols’ Aggregation Inhibition of α‑Synuclein and Related Peptides, ACS Chemical Neuroscience
N Galamba (2022) Aggregation of a Parkinson’s Disease-Related Peptide: When Does Urea Weaken Hydrophobic Interactions, ACS Chemical Neuroscience
On the Nonaggregation of Normal Adult Hemoglobin and the Aggregation of Sickle Cell Hemoglobin, J. Phys. Chem B
On the Binding Free Energy and Molecular Origin of Sickle Cell Hemoglobin Aggregation, J. Phys. Chem B
Biomolecular Solvation in Deep Eutectic Solvents
Deep eutectic solvents (DES) are mixtures characterized by a melting point significantly lower than that of their constituents. These solvents, comprised of hydrogen bond donors and acceptors, form a hydrogen bond network seemingly responsible for the lowering of the melting point compared to the individual substances. DES physicochemical properties are of potential interest in several chemical and biochemical applications. We study these systems through simulation methods to understand their equilibrium and transport properties at a molecular level. We are also interested in the solvation of biomolecules in DES at low and high temperatures, and the role of water in these mixtures.
Structure and Dynamic Properties of a Glycerol–Betaine Deep Eutectic Solvent: When Does a DES Become an Aqueous Solution?
On the not so Anomalous Water-induced Structural Transformations of Choline chloride–urea (reline) Deep Eutectic System