My artwork showcases some interesting projects I have been involved throughout my career.
Voltage-gated potassium channel Kv1.2 X-ray crystal structures
Image created using PDBs of X-ray crystal structures of the voltage-gated potassium channel Kv1.2 (PDB IDs 2R9R, 3LUT and 5WIE). A modified version of this image is displayed in the website of the Computational Nano-Biology Group headed by Prof. Dr. Giuseppe Brancato at Scuola Normale Superiore di Pisa, Italy.
Molecular modeling and molecular dynamics simulations of Kv4.3 TMD
Voltage-gated potassium channel Kv4.3 transmembrane domain (TMD) embedded in a POPC lipid bilayer solvated with water. The solution has a physiological ionic strength of 150 mM KCl. This image was in the brochure and the program of the CECAM Workshop: Physiological role of ions in the brain: towards a comprehensive view by molecular simulation held on May 21-23, 2018 in Pisa, Italy, at Scuola Normale Superiore.
Chrysophsin-3 antimicrobial peptides in action
Snapshots from coarse grained (CG) MD simulations of lipid bilayers and vesicles interacting with Chrysophsin-3 antimicrobial peptides (AMPs). Soft Matter back cover highlighting the work of the article Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study, Andrea Catte, Mark R. Wilson, Martin Walker, and Vasily S. Oganesyan, Soft Matter 14, 2796-2807, (2018), doi: 10.1039/C7SM02152F.
Permeation of water in a disordered toroidal pore formed by Chrysophsin-3 AMPs
50 μs CG MD simulation of a POPC lipid bilayer with 50 chrys-3 peptides with polarizable CG water showing the permeation of water through the pores. The snapshots of the Supporting Information Figure S9 of the article Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study, Andrea Catte, Mark R. Wilson, Martin Walker, and Vasily S. Oganesyan, Soft Matter 14, 2796-2807, (2018), doi: 10.1039/C7SM02152F, were taken from this trajectory.
Molecular Modeling of lipid rafts in biological membranes
All atom molecular dynamics simulations of a model lipid membrane. The image shows an atomistic representation of a phospholipid bilayer composed of dipalmitoylphosphatidylcholine (DPPC, orange and red), dioleoylphosphatidylcholine (DOPC, cyan and skyblue) and cholesterol (CHOL, magenta and yellow) molecules. At certain DPPC:DOPC:CHOL molar ratios phospholipid and CHOL molecules form liquid ordered (Lo) and liquid disordered (Ld) domains that coexist with each other. This image is displayed online in the Norwich Research Park Image Library.
Apolipoprotein (apo) A-I mimetic amphipathic peptides D4F provide insights into HDL biogenesis
Apolipoprotein (apo) A-I mimetic peptides D4F (red) interacting with a dimyristoylphosphatidylcholine (DMPC, white and skyblue) lipid bilayer. CG MD simulations of a DMPC:D4F systems show the formation of discoidal-like lipid particle with a peptide stalk at the physiological temperature of 310 K and at a pressure of 1 atm. This movie is reported as supporting information of the article Surface Density-Induced Pleating of a Lipid Monolayer Drives Nascent High-Density Lipoprotein Assembly, Jere P. Segrest, Martin K. Jones, Andrea Catte, Medha Manchekar, Geeta Datta, Lei Zhang, Robin Zhang, Ling Li, James C. Patterson, Mayakonda N. Palgunachari, Jack F. Oram, and Gang Ren, Structure 23 (7), 1214-1226, (2015).
Molecular Modeling and molecular dynamics simulations of spheroidal reconstituted High Density Lipoprotein (HDL) particles
Annular shell of cholesteryl oleate (CO) molecules (green) in all atom (AA, left) and coarse grained (CG, right) models of spheroidal HDL particles from AA and CG MD simulations. Figures for the review article Multiscale modeling of emergent materials: Biological and soft matter, Teemu Murtola, Alex Bunker, Ilpo Vattulainen, Markus Deserno, and Mikko Karttunen, Phys. Chem. Chem. Phys. 11, 1869-92, (2009), doi: 10.1039/b818051b.
Andrea Catte 