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Stochastic modeling of transcription is a classic yet long-standing problem in theoretical biophysics. The lack of unified results and a computationally efficient approach for a general, fine-grained transcription model has confined…
Most single-molecule studies derive the kinetic rates of native, intermediate, and unfolded states from equilibrium hopping experiments. Here, we apply Kramers kinetic diffusive model to derive the force-dependent kinetic rates of…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
We briefly review the recently developed, Markov process based isothermal chemical thermodynamics for nonlinear, driven mesoscopic kinetic systems. Both the instantaneous Shannon entropy {\boldmath $S[p_{\alpha}(t)]$} and relative entropy…
I develop a kinetic mechanism to explain chain folding in polymer crystallization which is based on the competition between the formation of stems, which is due to frequent occupations of trans states along the chains in the supercooled…
This paper presents a computational solution to determine if a chemical reaction network endowed with power-law kinetics (PLK system) has the capacity for multistationarity, i.e., whether there exist positive rate constants such that the…
Stochastic resetting describes dynamics which are reinitialized to a reference state at random times. These protocols are attracting significant interest: they can stabilize nonequilibrium stationary states, generate correlations in…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
This paper presents a study of the Koopman operator theory and its application to optimal control of a multi-robot system. The Koopman operator, while operating on a set of observation functions of the state vector of a nonlinear system,…
We present simple conditions under which the limiting genealogical process associated with a class of interacting particle systems with non-neutral selection mechanisms, as the number of particles grows, is a time-rescaled Kingman…
Homopolymer chain with beads forming pairwise reversible bonds is a well-known model in polymer physics. We studied kinetics of homopolymer chain collapse, which was induced by pairwise reversible bonds formation. We compared kinetic…
Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
To provide a mechanistic explanation of sustained {then} damped oscillations observed in a depolymerisation experiment, a bi-monomeric variant of the seminal Becker-D\"oring system has been proposed in \cite{DFMR}. When all reaction rates…
A model multilevel molecule described by two sets of rotational internal energy levels of different parity and degenerate ground states, coupled by a constant interaction, is considered, by assuming that the random collisions in a gas of…
From a mathematical model that describes a complex chemical kinetic system of $N$ species and $M$ elementrary reactions in a rapidly stirred vessel of size $V$ as a Markov process, we show that a macroscopic chemical thermodynamics emerges…
This paper studies a mathematical formalism of nonequilibrium thermodynamics for chemical reaction models with $N$ species, $M$ reactions, and general rate law. We establish a mathematical basis for J. W. Gibbs' macroscopic chemical…
Markov State Models (MSM) are widely used to elucidate dynamic properties of molecular systems from unbiased Molecular Dynamics (MD). However, the implementation of reweighting schemes for MSMs to analyze biased simulations, for example…
We propose a new kinetic BGK-type model for a mixture of four monatomic gases, undergoing a bimolecular and reversible chemical reaction. The elastic and reactive interactions are described separately by distinct relaxation terms and the…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…