ISODISPLACEis a new internet-server tool for exploring structural phase transitions. Given parent-phase structural information, it generates atomic displacement patterns induced by irreducible representations of the parent space-group symmetry and allows a user to visualize and manipulate the amplitude of each distortion mode interactively.ISODISPLACEis freely accessible at http://stokes.byu.edu/isodisplace.htmlviacommon internet browsers.

Accurate electrostatic descriptions of aqueous solvent are critical for simulation studies of bio-molecules, but the computational cost of explicit treatment of solvent is very high. A computationally more feasible alternative is a generalized Born implicit solvent description which models polar solvent as a dielectric continuum. Unfortunately, the attainable simulation speedup does not transfer to the massive parallel computers often employed for simulation of large structures. Longer cutoff distances, spatially heterogenous distribution of atoms and the necessary three-fold iteration over atom-pairs in each timestep combine to challenge efficient parallel performance of generalized Born implicit solvent algorithms. Here we report how NAMD, a parallel molecular dynamics program, meets the challenge through a unique parallelization strategy. NAMD now permits efficient simulation of large systems whose slow conformational motions benefit most from implicit solvent descriptions due to the inherent low viscosity. NAMD’s implicit solvent performance is benchmarked and then illustrated in simulating the ratcheting Escherichia coli ribosome involving ~250,000 atoms.

Molecular dynamics methodologies comprise a vital research tool for structural biology. Molecular dynamics has benefited from technological advances in computing, such as multi-core CPUs and graphics processing units (GPUs), but harnessing the full power of hybrid GPU/CPU computers remains difficult. The generalized Born/solvent-accessible surface area implicit solvent model (GB/SA) stands to benefit from hybrid GPU/CPU computers, employing the GPU for the GB calculation and the CPU for the SA calculation. Here, we explore the computational challenges facing GB/SA calculations on hybrid GPU/CPU computers and demonstrate how NAMD, a parallel molecular dynamics program, is able to efficiently utilize GPUs and CPUs simultaneously for fast GB/SA simulations. The hybrid computation principles demonstrated here are generally applicable to parallel applications employing hybrid GPU/CPU calculations.

The bacterial flagellum is a self-assembling filament, which bacteria use for swimming. It is built from tens of thousands of flagellin monomers in a self-assembly process that involves translocation of the monomers through the flagellar interior, a channel, to the growing tip. Flagellum monomers are pumped into the filament at the base, move unfolded along the channel and then bind to the tip of the filament, thereby extending the growing flagellum. The flagellin translocation process, due to the flagellum maximum length of 20 μm, is an extreme example of protein transport through channels. Here, we derive a model for flagellin transport through the long confining channel, testing the key assumptions of the model through molecular dynamics simulations that also furnish system parameters needed for quantitative description. Together, mathematical model and molecular dynamics simulations explain why the growth rate of flagellar filaments decays exponentially with filament length and why flagellum growth ceases at a certain maximum length.

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