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Energy-based bond graph modelling of biomolecular systems is extended to include chemoelectrical trans- duction thus enabling integrated thermodynamically-compliant modelling of chemoelectrical systems in general and excitable membranes in…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
Intercellular signaling has an important role in organism development, but not all communication occurs using the same mechanism. Here, we analyze the energy efficiency of intercellular signaling by two canonical mechanisms: diffusion of…
Molecular communication is set to play an important role in the design of complex biological and chemical systems. An important class of molecular communication systems is based on the timing channel, where information is encoded in the…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Communication systems for multicasting information and energy simultaneously to more than one user are investigated. In the system under study, a transmitter sends the same message and signal to multiple receivers over distinct and…
All living cells transport molecules and ions across membranes, often against concentration gradients. This active transport requires continual energy expenditure and is clearly a nonequilibrium process for which standard equilibrium…
A quantum dot driven by two ac gate potentials oscillating with a phase lag may be regarded as a quantum engine, where energy is transported and dissipated in the form of heat. In this chapter we introduce a microscopic model for a quantum…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable discrete stochastic site-binding models. It is shown that the interaction potential between molecules and the channel has a strong effect…
We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…
We investigate the conditions for reactivity enhancement of catalytic processes in porous solids by use of molecular traffic control (MTC). With dynamic Monte-Carlo simulations and continuous-time master equation theory applied to the high…
Protein machines often exhibit long range interplay between different sites in order to achieve their biological tasks. We investigate and characterize the non--linear energy localization and the basic mechanisms of energy transfer in…
This paper proposes a generalised propulsion energy consumption model (PECM) for rotary-wing ummanned aerial vehicles (UAVs) under the consideration of the practical thrust-to-weight ratio (TWR) with respect to the velocity, acceleration…
Molecular Communications (MC) is a bio-inspired communication technique that uses molecules to encode and transfer information. Many efforts have been focused on developing new modulation techniques for MC by exploiting distinguishable…
To communicate at the nanoscale, researchers have proposed molecular communication as an energy-efficient solution. The drawback to this solution is that the histogram of the molecules' hitting times, which constitute the molecular signal…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
In a molecular communication network, transmitters may encode information in concentration or frequency of signalling molecules. When the signalling molecules reach the receivers, they react, via a set of chemical reactions or a molecular…
Living cells presumably employ optimized information transfer methods, enabling efficient communication even in noisy environments. As expected, the efficiency of chemical communications between cells depends on the properties of the…
Wireless Network-on-Chip (WNoC) systems enable low-latency communication in many-core platforms through short-range wireless links. However, the power consumption of integrated transceivers (TRXs), dominated by that of the RF front-end…
Molecular Communication (MC) channels are characterized by significant memory and nonlinear dynamics arising from diffusion and receptor kinetics. While often viewed as impairments to reliable data transmission, this work introduces a…