相关论文: Free energy of ligand-receptor systems forming mul…
We suggest a simple model for reversible cross-links, binding and unbinding to/from a network of semiflexible polymers. The resulting frequency dependent response of the network to an applied shear is calculated via Brownian dynamics…
Starting for the Stillinger and Weber expression for the free energy of supercooled liquids, we extend the free energy to the case in which two time scales separate and the system is in quasi-equilibrium. The concept of an effective…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…
The dynamics of excitonic energy transfer in molecular complexes triggered by interaction with laser pulses offers a unique window into the underlying physical processes. The absorbed energy moves through the network of interlinked pigments…
The computational modelling of reactions is simple in theory but can be quite tricky in practice. This article aims at the purpose of providing an assistance to a proper way of describing reactions theoretically and provides rough…
We theoretically investigate the ability of free electrons to yield information on the nonlinear Floquet dynamics of atomic systems subject to intense external illumination. By applying a quantum-mechanical formalism to describe the…
We address the problem of constructing accurate mathematical models of the dynamics of molecular systems projected on a collective variable. To this aim we introduce an algorithm optimizing the parameters of a standard or generalized…
The connection between optimal biological function and energy use, measured for example by the rate of metabolite consumption, is a current topic of interest in the systems biology literature which has been explored in several different…
We report various many-body theoretical approaches to the nonlinear decay rate and energy loss of charged particles moving in an interacting free electron gas. These include perturbative formulations of the scattering matrix, the…
In biomimetic and biological systems, interactions between surfaces are often mediated by adhesive molecules, nanoparticles, or colloids dispersed in the surrounding solution. We present here a general, statistical-mechanical model for two…
In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond…
Ambiguities in the definition of stored energy within distributed or radiating electromagnetic systems motivate the discussion of the well-defined concept of recoverable energy. This concept is commonly overlooked by the community and the…
The use of electric fields to modify chemical reactions is a promising, emerging technique in catalysis. However, there exist few guiding principles, and rational design requires assumptions about the transition state or explicit atomistic…
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…
We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy $V_\mathcal{SE}$ as a stochastic variable. Using a reference-particle decomposition, we derive exact, closed-form…
The energy dependence of the relaxation rate of hot electrons due to interaction with the Fermi sea is studied. We consider 2D and 3D systems, quasi-1D quantum wires with multiple transverse bands, as well as single-channel 1D wires. Our…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
Cells often perform computations in response to environmental cues. A simple example is the classic problem, first considered by Berg and Purcell, of determining the concentration of a chemical ligand in the surrounding media. On general…
In this work, we propose a method for calculating the free energy of anisotropic quantum spin systems. We use the Hubbard-Stratonovich transformation to express the partition function of a generic bilinear super-exchange Hamiltonian in…
The density of state approach has recently been proposed as a potential route to circumvent the sign problem in systems at finite density. In this study, using the Linear Logarithmic Relaxation (LLR) algorithm, we extract the generalised…