Related papers: Quantum Resources Required for Binding Affinity Ca…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…
A central problem in biophysics and computational drug design is accurate modeling of biomolecules. The current molecular dynamics simulation methods can answer how a molecule inhibits a cancerous cell signaling pathway, or the role of…
Understanding the physics of strongly correlated materials is one of the grand challenge problems for physics today. A large class of scientifically interesting materials, from high-$T_c$ superconductors to spin liquids, involve medium to…
Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or…
Alzheimer's disease is characterised by the spreading of misfolded proteins and progressive structural changes in the brain. Despite significant clinical research, understanding how microscopic protein dynamics translate into macroscopic…
Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
The 16-22 amino acid fragment of the beta-amyloid peptide associated with the Alzheimer's disease, Abeta, is capable of forming amyloid fibrils. Here we study the aggregation mechanism of Abeta(16-22) peptides by unbiased thermodynamic…
The cornerstone of computational drug design is the calculation of binding affinity between two biological counterparts, especially a chemical compound, i.e., a ligand, and a protein. Predicting the strength of protein-ligand binding with…
Beta-amyloid positron emission tomography (A$\beta$-PET) imaging has become a critical tool in Alzheimer's disease (AD) research and diagnosis, providing insights into the pathological accumulation of amyloid plaques, one of the hallmarks…
The Protein Data Bank (PDB) today contains more than 153,000 entries with the 3-dimensional structures of biological macromolecules. Using the rich resources of this repository, it is possible identifying subsets with specific, interesting…
The use of amyloid-beta (A$\beta$) clearance to support regulatory approvals of drugs in Alzheimer's disease (AD) remains controversial. We evaluate A$\beta$ as a potential trial-level surrogate endpoint for clinical function in AD using a…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
Alzheimer's disease (AD) is the most prevalent neurodegenerative disorder, primarily affecting the elderly population and leading to significant cognitive decline. This decline manifests in various mental faculties such as attention,…
Coherence and correlation are key features of the quantum system. Quantifying these quantities are astounding task in the framework of resource theory of quantum information processing. In this article, we identify an affinity-based metric…
$Q_\beta$ represents one of the most important factors characterizing unstable nuclei, as it can lead to a better understanding of nuclei behavior and the origin of heavy atoms. Recently, machine learning methods have been shown to be a…
The abnormal aggregation of extracellular amyloid-$\beta$ (A\beta) in senile plaques resulting in calcium (Ca^{+2}) dyshomeostasis is one of the primary symptoms of Alzheimer's disease (AD). Significant research efforts have been devoted in…
In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…
Quantum resource theories allow us to quantify a useful quantum phenomenon, to develop new protocols for its detection and determine the exact processes that maximize its use for practical tasks. These theories aim at transforming physical…
Quantum computation has emerged as a powerful computational medium of our time, having demonstrated the remarkable efficiency in factoring a positive integer and searching databases faster than any currently known classical computing…