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Ring polymers are prevalent in natural and engineered systems, including circular bacterial DNA, crown ethers for cation chelation, and mechanical nanoswitches. The morphology and dynamics of ring polymers are governed by the chemistry and…
We have used numerical simulations to investigate how the properties of motor proteins control the dynamical behavior of a driven flexible filament. The filament is pinned at one end and positioned on top of a patch of anchored motor…
We theoretically show how the spin orientation of a single magnetic adatom can be controlled by spin polarized electrons in a scanning tunneling microscope configuration. The underlying physical mechanism is spin assisted inelastic…
Kinesin and related motor proteins utilize ATP fuel to propel themselves along the external surface of microtubules in a processive and directional fashion. We show that the observed step-like motion is possible through time varying charge…
In this article, we develop a mathematical model for the rotary bacterial flagellar motor (BFM) based on the recently discovered structure of the stator complex (MotA$_5$MotB$_2$). The structure suggested that the stator also rotates. The…
We discuss effects of the stepping kinetics of molecular motors on their traffic behavior on crowded filaments using a simple two-state chemomechanical cycle. While the general traffic behavior is quite robust with respect to the detailed…
The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…
Synthetic nanomotors powered by chemical reactions have been designed to act as vehicles for active cargo transport, drug delivery as well as a variety of other uses. Collections of such motors, acting in consort, can self-assemble to form…
We provide a detailed theoretical analysis of molecular rotational excitation by a chiral pulse train -- a sequence of linearly polarised pulses with the polarisation direction rotating from pulse to pulse by a controllable angle. Molecular…
A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational…
In this Account, we describe how synthetic motors that operate by self-diffusiophoresis make use of a self-generated concentration gradient to drive motor motion. A description of propulsion by self-diffusiophoresis is presented for Janus…
In this paper, we present a new, optimization-based method to exhibit cyclic behavior in non-reversible stochastic processes. While our method is general, it is strongly motivated by discrete simulations of ordinary differential equations…
Magnetotactic bacteria moving on circular orbits form hydrodynamically bound states. When close to a surface and with the tilting of the field in a direction close to the perpendicular to this surface these swarms move perpendicularly to…
We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…
Translating metabolic networks into dynamic models is difficult if kinetic constants are unknown. Structural Kinetic Modelling (SKM) replaces reaction elasticities by independent random numbers. Here I propose a variant that accounts for…
A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the…
The low-temperature-differential (LTD) Stirling heat engine technology constitutes one of the important sustainable energy technologies. The basic question of how the rotational motion of the LTD Stirling heat engine is maintained or lost…
In many biological systems localized mechanical information is transmitted by mechanically neutral chemical signals. Typical examples include contraction waves in acto-myosin cortex at cellular scale and peristaltic waves at tissue level.…
Microtubules are filamentous tubular protein polymers which are essential for a range of cellular behaviour, and are generally straight over micron length scales. However, in some gliding assays, where microtubules move over a carpet of…
We study the dynamics and phase behaviour of a dry suspension of microtubules and molecular motors. We obtain a set of continuum equations by rigorously coarse graining a microscopic model where motor-induced interactions lead to parallel…