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This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrating Kramers' theory with Bell's equation,…
We describe an experiment on an underdamped mechanical oscillator used as an information engine. The system is equivalent to an inertial Brownian particle confined in a harmonic potential whose center is controlled by a feedback protocol…
We present some estimates for the memory kernel function in the generalized Langevin equation, derived using the Mori-Zwanzig formalism from a one-dimensional lattice model, in which the particles interactions are through nearest and second…
Dynamics of non-Markovian systems is a classic problem yet it attracts an everlasting activity in physics and beyond. A powerful tool for modeling such setups is the Generalized Langevin Equation, however, its analysis typically poses a…
Accurate dynamic models are crucial for many robotic applications. Traditional approaches to deriving these models are based on the application of Lagrangian or Newtonian mechanics. Although these methods provide a good insight into the…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
The recent interest into the Brownian gyrator has been confined chiefly to the analysis of Brownian dynamics both in theory and experiment despite the applicability of general cases with definite mass. Considering mass explicitly in the…
The micropolar Rayleigh-B{\'e}nard convection system, which consists of Navier-Stokes equations, the angular momentum equation, and the heat equation, is a strongly nonlinear, coupled, and saddle point structural multiphysics system. A…
We consider mean trajectories of multiple tracking points on a rigid body that conducts Brownian motion in the absence and presence of an external force field. Based on a na\"{\i}ve representation of rigid body - polygon and polyhedron…
The study of Brownian ratchets has taught how time-periodic driving supports a time-periodic steady state that generates nonequilibrium transport. When a single particle is transported in one dimension, it is possible to rationalize the…
We obtain ratchet effect in inertial structureless systems in symmetric periodic potentials where the asymmetry comes from the nonuniform friction offered by the medium and driven by symmetric periodic forces. In the adiabatic limit the…
Quantum Brownian motion in ratchet potentials is investigated by means of an approach based on a duality relation. This relation links the long-time dynamics in a tilted ratchet potential in the presence of dissipation with the one in a…
We present a theoretical framework which is generally applicable to the study of time scales of activated processes in systems with Brownian type dynamics. This framework is applied to a prototype system: magnetization reversal times in the…
We study the properties of a heterogeneous, chiral granular rotor that is capable of performing useful work when immersed in a bath of thermalized particles. The dynamics can be obtained in general from a numerical solution of the…
Brownian motion near soft surfaces is a situation widely encountered in nanoscale and biological physics. However, a complete theoretical description is lacking to date. Here, we theoretically investigate the dynamics of a two-dimensional…
The noise-flatness-induced hypersensitive transport of overdamped Brownian particles in a tilted ratchet system driven by multiplicative nonequilibrium three-level Markovian noise and additive white noise is considered. At low temperatures…
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…
Non-spherical particles transported by an anisotropic turbulent flow preferentially align with the mean shear and intermittently tumble when the local strain fluctuates. Such an intricate behaviour is here studied for inertialess,…
We discuss the ``soft-ratcheting'' algorithm which generates targeted stochastic trajectories in molecular systems with scores corresponding to their probabilities. The procedure, which requires no initial pathway guess, is capable of…