Related papers: Application of Information Spectrum Method on Smal…
Accurate measurements of kinetic rate constants for interacting biomolecules is crucial for understanding the mechanisms underlying intracellular signalling pathways. The magnitude of binding rates plays a very important molecular…
Interaction of a drug or chemical with a biological system can result in a gene-expression profile or signature characteristic of the event. Using a suitably robust algorithm these signatures can potentially be used to connect molecules…
Our interest is in the design of software systems involving a human-expert interacting -- using natural language -- with a large language model (LLM) on data analysis tasks. For complex problems, it is possible that LLMs can harness human…
This study conducts a Quantitative Structure Property Relationship (QSPR) analysis to explore the correlation between the physical properties of drug molecules and their topological indices using machine learning techniques. While prior…
Integrating sphere (IS) techniques combined with an inverse adding doubling (IAD) algorithm have been widely used for determination of optical properties of ex vivo tissues. Semi-infinite samples are required in such cases. The aim of this…
Molecules reside broadly in the interstellar space and can be detected via spectroscopic observations. To date, more than 271 molecular species have been identified in interstellar medium or circumstellar envelopes. Molecular spectroscopic…
Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant computational resources. Here, we describe the use of…
In this paper, we apply dimensional analysis to study a diffusive molecular communication system that uses diffusing enzymes in the propagation environment to mitigate intersymbol interference. The enzymes bind to information molecules and…
Protein-Protein Interaction Networks aim to model the interactome, providing a powerful tool for understanding the complex relationships governing cellular processes. These networks have numerous applications, including functional…
Interference between pharmacological substances can cause serious medical injuries. Correctly predicting so-called drug-drug interactions (DDI) does not only reduce these cases but can also result in a reduction of drug development cost.…
Virtual screening (VS) is an essential technique for understanding biomolecular interactions, particularly, drug design and discovery. The best-performing VS models depend vitally on three-dimensional (3D) structures, which are not…
Molecular Communications (MC) uses molecules as information carriers between nanomachines. MC channel in practice can be crowded with different types of molecules, i.e., ligands, which can have similar binding properties causing severe…
In diffusion-based molecular communication, information transport is governed by diffusion through a fluid medium. The achievable data rates for these channels are very low compared to the radio-based communication system, since diffusion…
Interaction-free measurement (IFM) has been proposed as a means of high-resolution, low-damage imaging of radiation-sensitive samples, such as biomolecules and proteins. The basic setup for IFM is a Mach-Zehnder interferometer, and recent…
A theory for sequence dependent liquid-liquid phase separation (LLPS) of intrinsically disordered proteins (IDPs) in the study of biomolecular condensates is formulated by extending the random phase approximation (RPA) and field-theoretic…
Each and every biological function in living organism happens as a result of protein-protein interactions.The diseases are no exception to this. Identifying one or more proteins for a particular disease and then designing a suitable…
Background:Typically, proteins perform key biological functions by interacting with each other. As a consequence, predicting which protein pairs interact is a fundamental problem. Experimental methods are slow, expensive, and may be error…
The prediction of protein-ligand binding affinity is of great significance for discovering lead compounds in drug research. Facing this challenging task, most existing prediction methods rely on the topological and/or spatial structure of…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
Protein-ligand interactions (PLIs) are fundamental to biochemical research and their identification is crucial for estimating biophysical and biochemical properties for rational therapeutic design. Currently, experimental characterization…