Packaging of Thick Membranes using a Multi-Spiral Folding Approach: Flat and Curved Surfaces

Deciphering the folding kinetics of transmembrane helical proteins

Nearly a quarter of genomic sequences and almost half of all receptors that are likely to be targets for drug design are integral membrane proteins. Understanding the detailed mechanisms of the folding of membrane proteins is a largely unsolved, key problem in structural biology. Here, we introduce a general model and use computer simulations to study the equilibrium properties and the folding kinetics of a $C_α$-based two helix bundle fragment (comprised of 66 amino-acids) of Bacteriorhodopsin. Various intermediates are identified and their free energy are calculated toghether with the free e…

Folding pathways to crumpling in thermalized elastic frames

The mechanical properties of thermally excited two-dimensional crystalline membranes can depend dramatically on their geometry and topology. A particularly relevant example is the effect on the crumpling transition of holes in the membrane. Here we use molecular dynamics simulations to study the case of elastic frames (sheets with a single large hole in the center) and find that the system approaches the crumpled phase through a sequence of origami-like folds at decreasing length scales when temperature is increased. We use normal-normal correlation functions to quantify the temperature-depend…

Shapes of hydrophobic thick membranes

We introduce and study the behavior of a tethered membrane of non-zero thickness embedded in three dimensions subject to an effective self-attraction induced by hydrophobicity arising from the tendency to minimize the area exposed to a solvent. The phase behavior and the nature of the folded conformations are found to be quite distinct in the small and large solvent size regimes. We demonstrate spontaneous symmetry-breaking with the membrane folding along a preferential axis, when the solvent molecules are small compared to the membrane thickness. For large solvent molecule size, a local crink…

Multi-scale approach for self-Assembly and protein folding

We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of water at bio-interfaces (e.g., proteins or membranes) and nano-interfaces (e.g., nanoparticles or graphene sheets) and coarse-grain models of hydration water for protein folding and protein design. We study protein self-assembly and crystallization, in bulk or under confinement, and the kinetics of protein adsorption onto nanoparticles, verify- ing our predict…

具有光滑曲线轮廓的可平折体积折纸的逆向设计

Inverse design of flat-foldable volumetric origami with smooth curved profile

提出一种体积折纸及其逆向设计方法，实现给定目标曲面的可平折体积折纸，并通过无人机飞行测试验证其结构完整性和工程可行性。

Geometrically controlled snapping transitions in shells with curved creases

Curvature and mechanics are intimately connected for thin materials, and this coupling between geometry and physical properties is readily seen in folded structures from intestinal villi and pollen grains, to wrinkled membranes and programmable metamaterials. While the well-known rules and mechanisms behind folding a flat surface have been used to create deployable structures and shape transformable materials, folding of curved shells is still not fundamentally understood. Curved shells naturally deform by simultaneously bending and stretching, and while this coupling gives them great stabilit…