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A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance…

Conventional analysis of in vitro assays of motor proteins rests on the assumption that all proteins with the same chemical composition function identically; however molecule-to-molecule variation is often seen even in well-controlled…

We consider the context of molecular motors modelled by a diffusion process driven by the gradient of a weakly periodic potential that depends on an internal degree of freedom. The switch of the internal state, that can freely be…

Probability · Mathematics 2024-02-02 Serena Della Corte , Richard C. Kraaij

It has been well known for some time that for strictly stationary Markov chains that are ``reversible'', that special symmetry provides special extra features in the mathematical theory. This paper here is primarily a purely expository…

Probability · Mathematics 2019-10-04 Richard C. Bradley

For a given Markov chain Monte Carlo algorithm we introduce a distance between two configurations that quantifies the difficulty of transition from one configuration to the other configuration. We argue that the distance takes a universal…

High Energy Physics - Lattice · Physics 2018-03-21 Masafumi Fukuma , Nobuyuki Matsumoto , Naoya Umeda

We consider Adaptively Restrained Langevin dynamics, in which the kinetic energy function vanishes for small velocities. Properly parameterized, this dynamics makes it possible to reduce the computational complexity of updating…

Statistical Mechanics · Physics 2017-03-28 Zofia Trstanova , Stephane Redon

The parameters of a discrete stationary Markov model are transition probabilities between states. Traditionally, data consist in sequences of observed states for a given number of individuals over the whole observation period. In such a…

Computation · Statistics 2012-04-30 Alberto Pasanisi , Shuai Fu , Nicolas Bousquet

Recent progress in open many-body quantum systems has highlighted the importance of the Markov length, the characteristic scale over which conditional correlations decay. It has been proposed that non-equilibrium phases of matter can be…

Statistical Mechanics · Physics 2026-01-09 Yu-Hsueh Chen , Tarun Grover

Properties of transport of molecular motors are investigated. A simplified model based on the concept of Brownian ratchets is applied. We analyze a stochastic equation of motion by means of numerical methods. The transport is systematically…

Statistical Mechanics · Physics 2011-12-07 Lukasz Machura , Marcin Kostur , Jerzy Luczka

A central question in rough path theory is characterising the law of stochastic processes on path spaces. It is established in [I. Chevyrev & T. Lyons, Characteristic functions of measures on geometric rough paths, Ann. Probab. 44 (2016),…

Probability · Mathematics 2025-08-26 Siran Li , Zijiu Lyu , Hao Ni , Jiajie Tao

Microbiology is the science of microbes, particularly bacteria. Many bacteria are motile: they are capable of self-propulsion. Among these, a significant class execute so-called run-and-tumble motion: they follow a fairly straight path for…

Statistical Mechanics · Physics 2012-09-06 M. E. Cates

Molecular motor proteins such as Myosin V, Dynein or Kinesin are no ratchets, at least not with a flashing asymmetric potential; the crucial asymmetry is in the dynamical activity. We make that explicit in terms of a simple Markov model,…

Statistical Mechanics · Physics 2015-09-11 Christian Maes , Winny O'Kelly de Galway

Reversibility is a key concept in Markov models and Master-equation models of molecular kinetics. The analysis and interpretation of the transition matrix encoding the kinetic properties of the model relies heavily on the reversibility…

Chemical Physics · Physics 2015-09-23 Benjamin Trendelkamp-Schroer , Hao Wu , Fabian Paul , Frank Noé

We construct a general measure for the degree of non-Markovian behavior in open quantum systems. This measure is based on the trace distance which quantifies the distinguishability of quantum states. It represents a functional of the…

Quantum Physics · Physics 2010-01-05 Heinz-Peter Breuer , Elsi-Mari Laine , Jyrki Piilo

Motor enzymes are remarkable molecular machines that use the energy derived from the hydrolysis of a nucleoside triphosphate to generate mechanical movement, achieved through different steps that constitute their kinetic cycle. These…

Subcellular Processes · Quantitative Biology 2014-09-05 Luca Ciandrini , M. Carmen Romano , A. Parmeggiani

We study dynamics of a classical particle in a one-dimensional potential, which is composed of two periodic components, that are time-independent, have equal amplitudes and periodicities. One of them is externally driven by a random force…

Statistical Mechanics · Physics 2007-05-23 G. Oshanin , J. Klafter , M. Urbakh

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…

Subcellular Processes · Quantitative Biology 2010-02-24 Christian B. Korn , Stefan Klumpp , Reinhard Lipowsky , Ulrich S. Schwarz

Machine learning (ML) and deep learning models are extensively used for parameter optimization and regression problems. However, not all inverse problems in ML are ``identifiable,'' indicating that model parameters may not be uniquely…

Machine Learning · Computer Science 2023-07-24 Reza Sameni

Characteristic Mode analysis is a widely used technique in antenna design, providing insight into the fundamental electromagnetic properties of radiating structures. In this paper, we establish fundamental bounds on the slope of…

Computational Physics · Physics 2025-04-16 Johan Lundgren , Mats Gustafsson

In a recent paper we proposed a non-Markovian random walk model with memory of the maximum distance ever reached from the starting point (home). The behavior of the walker is at variance with respect to the simple symmetric random walk…

Mathematical Physics · Physics 2015-06-22 Maurizio Serva