相关论文: Neuroreceptor Activation by Vibration-Assisted Tun…
Dynorphin is a neuropeptide involved in pain, addiction and mood regulation. It exerts its activity by binding to the kappa opioid receptor (KOP) which belongs to the large family of G-protein coupled receptors. The dynorphin peptide was…
T-cell receptors (TCRs) play a crucial role in the immune system by recognizing and binding to specific antigens presented by infected or cancerous cells. Understanding the sequence patterns of TCRs is essential for developing targeted…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
Many signalling functions in molecular biology require proteins bind to substrates such as DNA in response to environmental signals such as the simultaneous binding to a small molecule. Examples are repressor proteins which may transmit…
Partial measurements of biochemical reaction networks are ubiquitous and limit our ability to reconstruct the topology of the reaction network and the strength of the interactions amongst both the observed and the unobserved molecular…
Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…
Gonadotrophin-releasing hormone receptor (GnRH1R) is a promising therapeutic target for the treatment of uterine diseases. To date, several GnRH1R antagonists are available in clinical investigation without satisfying multiple property…
Generative Pre-trained Transformer (GPT) architectures are the most popular design for language modeling. Energy-based modeling is a different paradigm that views inference as a dynamical process operating on an energy landscape. We propose…
We studied the effects of epidermal growth factor receptor (EGFR) density on tumor growth dynamics, both on the sub- and the multi-cellular level using our previously developed model. This algorithm simulates the growth of a brain tumor…
In several natural language tasks, labeled sequences are available in separate domains (say, languages), but the goal is to label sequences with mixed domain (such as code-switched text). Or, we may have available models for labeling whole…
In the light of recent experimental findings that gap junctions are essential for low level intensity detection in the sensory periphery, the Greenberg-Hastings cellular automaton is employed to model the response of a two-dimensional…
A universal interatomic potential for an arbitrary set of chemical elements is urgently needed in computational materials science. Graph convolution neural network (GCN) has rich expressive power, but previously was mainly employed to…
Progress in real-time, simultaneous in vivo detection of multiple neurotransmitters will help accelerate advances in neuroscience research. The need for development of probes capable of stable electrochemical detection of rapid…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…
Hybrid oscillator architectures that combine feedback oscillators with self-sustained negative resistance oscillators have emerged as a promising platform for artificial neuron design. In this work, we introduce a modeling and analysis…
Graphene field-effect transistors (GFETs) are among the most promising platforms for ultrasensitive chemical and biological sensing due to their high carrier mobility, large surface area, and low intrinsic noise. However, conventional…
The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…
Genes/Proteins do not work alone within our body, rather as a group they perform certain activities indicated as pathways. Signalling transduction pathways (STPs) are some of the important pathways that transmit biological signals from…
EEG is a non-invasive, safe, and low-risk method to record electrophysiological signals inside the brain. Especially with recent technology developments like dry electrodes, consumer-grade EEG devices, and rapid advances in machine…
Understanding the link between structure and function in proteins is fundamental in molecular biology and proteomics. A central question in this context is whether allostery - where the binding of a molecule at one site affects the activity…