相关论文: Theoretical Analysis of Divalent Cation Effects on…

Local interactions among biomolecules, and the role played by their environment, have gained increasing attention in modelling biochemical reactions. By defining the automaton of molecular perceptions, we explore an agent-based…

Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar…

To understand multifactorial conditions such as Alzheimers disease (AD) we need brain signatures that predict the impact of multiple pathologies and their interactions. To help uncover the relationships between brain circuits and cognitive…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

This paper focuses on molecular communication (MC) systems using two types of signaling molecules which may participate in a reversible bimolecular reaction in the channel. The motivation for studying these MC systems is that they can…

Aptamers are single-stranded DNA/RNAs or short peptides with unique tertiary structures that selectively bind to specific targets. They have great potential in the detection and medical fields. Here, we present SelfTrans-Ensemble, a deep…

In this paper, we consider target detection in suspicious tissue via diffusive molecular communications (MCs). If a target is present, it continuously and with a constant rate secretes molecules of a specific type, so-called biomarkers,…

This report describes the development of an aptamer for sensing azole antifungal drugs for therapeutic drug monitoring. Modified Synthetic Evolution of Ligands through Exponential Enrichment (SELEX) was used to discover a DNA aptamer…

This study investigates the potential impact of intramolecular excitations on the active regions of biomolecular chains, which may play a role in physiological processes within living cells. We assumed that an excitation localized in a…

Bistable perception follows from observing a static, ambiguous, (visual) stimulus with two possible interpretations. Here, we present an active (Bayesian) inference account of bistable perception and posit that perceptual transitions…

Computational neuroscience relies on large-scale dynamical-systems models of neurons, with a vast amount of offline, pre-simulation, tuned parameters, with models often tied to their brain simulators. These fixed parameters lead to stiff…

Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…

Molecular dynamics simulations of myoglobin and aspartate aminotransferase, with explicit solvent, are shown to accurately reproduce the experimentally measured molar volumes. Single amino-acid substitution at VAL39 of aspartate…

Considerable insight into the functional activity of proteins and enzymes can be obtained by studying the low-energy conformational distortions that the biopolymer can sustain. We carry out the characterization of these large scale…

This paper constructs dynamical models and estimation algorithms for the concentration of target molecules in a fluid flow using an array of novel biosensors. Each biosensor is constructed out of protein molecules embedded in a synthetic…

Recent progress in the field of molecular electronics has revealed the fundamental importance of the coupling between the electronic degrees of freedom and specific vibrational modes. Considering the examples of a molecular dimer and a…

Continuous, adaptive learning, the ability to adapt to the environment and keep improving performance, is a hallmark of natural intelligence. Biological organisms excel in acquiring, transferring, and retaining knowledge while adapting to…

Cellular decision-making based on information received from the external environment is frequently initiated by transmembrane receptors. These receptors are known to propagate such information by triggering a series of irreversible,…

Tracing physiological neurotransmitters such as dopamine (DA) with detection limits down to $\mathrm{1\times10^{-8}}$ mM is a critical goal in neuroscience for studying brain functions and progressing the understanding of cerebral disease.…

Computational procedures to foresee the 3D structure of aptamers are in continuous progress. They constitute a crucial input to research, mainly when the crystallographic counterpart of the structures in silico produced is not present. At…