Manan Chopra

TL;DR: This review discusses some of the more promising approaches proposed in the recent literature along with their advantages and limitations in the field of molecular simulations.

TL;DR: A new Monte Carlo method is presented to determine the free energy of distinct biomolecular conformations of rat amylin using a combination of Monte Carlo and molecular dynamics simulations, and finds that at room temperature the folded structure is more stable, whereas at higher temperatures the random-coil structure predominates.

TL;DR: A statistical analysis of the reaction pathways shows that the dimerization reaction proceeds via a zipping mechanism, initiated with the formation of distinct contacts at the third residue (N), and asparagine residues are found to play a key role in the early stages of aggregation.

TL;DR: Molecular dynamics simulations were employed to explore the interactions between commonly used liquid crystal-forming molecules and phospholipid bilayers and found that the presence of mesogens in the bilayer enhances the order of lipid acyl tails, and changes the spatial and orientational arrangement of lipid headgroup atoms.