相关论文: A physically realizable molecular motor driven by …

Molecular dynamics is the primary computational method by which modern structural biology explores macromolecule structure and function. Boltzmann generators have been proposed as an alternative to molecular dynamics, by replacing the…

Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…

Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular…

We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al…

Particles moving in oscillating potential with broken mirror symmetry are considered. We calculate their energetic efficiency, when acting as molecular motors carrying a load against external force. It is shown that interaction between…

Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…

The generation of unidirectional motion has been a long-standing challenge in engineering of molecular motors. Here, a mechanism driving the rotation is presented based on electron current through helical orbitals on a $\pi$-bonded carbon…

A molecular rotor mechanism is proposed to explain weak magnetic field effects in biology. Despite being nanoscale (1 nm), this rotor exhibits quantum superposition and interference. Analytical modeling shows its quantum dynamics are highly…

Simulations can help unravel the complicated ways in which molecular structure determines function. Here, we use molecular simulations to show how slight alterations of a molecular motor's structure can cause the motor's typical dynamical…

In systems possessing spatial or dynamical symmetry breaking, Brownian motion combined with symmetric external input signals, deterministic or random, alike, can assist directed motion of particles at the submicron scales. In such cases,…

Processive molecular motors which drive the traffic of organelles in cells move in a directed way along cytoskeletal filaments. On large time scales, they perform motor walks, i.e., peculiar random walks which arise from the repeated…

We derive and employ a semi-classical Langevin equation obtained from path-integrals to describe the ionic dynamics of a molecular junction in the presence of electrical current. The electronic environment serves as an effective…

A great endeavor has been undertaken to engineer molecular rotors operated by an electrical current. A frequently met operation principle is the transfer of angular momentum taken from the incident flux. In this paper we present an…

Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…

Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…

Both classical and quantum electrodynamics predict the existence of dipole-dipole long-range electrodynamic intermolecular forces; however, these have never been hitherto experimentally observed. The discovery of completely new and…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

We use stochastic computer simulations to study the transport of a spherical cargo particle along a microtubule-like track on a planar substrate by several kinesin-like processive motors. Our newly developed adhesive motor dynamics…

Along a microtubule, certain active motors propel themselves in one direction whereas others propel themselves in the opposite direction. For example, the cargo transporting motor proteins dynein and kinesin propel themselves towards the…