[show abstract][hide abstract] ABSTRACT: We introduce a procedure to construct weight factors, which flatten the probability density of the overlap with respect to some predefined reference configuration. This allows one to overcome free-energy barriers in the overlap variable. Subsequently, we generalize the approach to deal with the overlaps with respect to two reference configurations so that transitions between them are induced. We illustrate our approach by simulations of the brain peptide Met-enkephalin with the ECEPP/2 (Empirical Conformational Energy Program for Peptides) energy function using the global-energy-minimum and the second lowest-energy states as reference configurations. The free energy is obtained as functions of the dihedral and the root-mean-square distances from these two configurations. The latter allows one to identify the transition state and to estimate its associated free-energy barrier.
[show abstract][hide abstract] ABSTRACT: Polyhedral vesicles with a large bending modulus of the membrane, such as a gel phase lipid membrane, were studied using a Brownian dynamics simulation. The vesicles exhibited various polyhedral morphologies such as tetrahedron and cube shapes. We clarified two types of line defects on the edges of the polyhedrons: cracks of both monolayers at the spontaneous curvature of the monolayer C0<0, and a crack of the inner monolayer at C0> or =0. The inner monolayer curved positively around the latter defect. Our results suggest that the polyhedral morphology is controlled by C0.
[show abstract][hide abstract] ABSTRACT: We studied the interaction of bilayer vesicles and adhesive nanoparticles using a Brownian dynamics simulation. The nanoparticles are simple models of proteins or colloids. The adhering nanoparticle induces the morphological change of the vesicle: budding, formation of two vesicles in which only outer monolayers are connected, and fission. We also show that the nanoparticle promotes the fusion process: fusion-pore opening from a stalk intermediate, a neck-like structure that only connects outer monolayers of two vesicles. The nanoparticle bends the stalk, and induces the pore opening.
[show abstract][hide abstract] ABSTRACT: We studied the structural changes of bilayer vesicles induced by mechanical forces using a Brownian dynamics simulation. Two nanoparticles, which interact repulsively with amphiphilic molecules, are put inside a vesicle. The position of one nanoparticle is fixed, and the other is moved by a constant force as in optical-trapping experiments. First, the pulled vesicle stretches into a pear or tube shape. Then the inner monolayer in the tube-shaped region is deformed, and a cylindrical structure is formed between two vesicles. After stretching the cylindrical region, fission occurs near the moved vesicle. Soon after this the cylindrical region shrinks. The trapping force approximately 100 pN is needed to induce the formation of the cylindrical structure and fission.
[show abstract][hide abstract] ABSTRACT: We studied the vesicles of amphiphilic molecules using a Brownian dynamics simulation. An amphiphilic molecule is modeled as the rigid rod, and the hydrophobic interaction is mimicked by the local density potential of the hydrophobic particles. The amphiphilic molecules self-assemble into vesicles with bilayer structure. The vesicles are in fluid phase, and we calculated the lateral diffusion constant and the rate of the flip-flop motion of molecules in vesicles. The self-assembly kinetics into vesicles was also investigated.