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We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…
The novel coronavirus disease, named COVID-19, emerged in China in December 2019, and has rapidly spread around the world. It is clearly urgent to fight COVID-19 at global scale. The development of methods for identifying drug uses based on…
COVID-19 has fast-paced drug re-positioning for its treatment. This work builds computational models for the same. The aim is to assist clinicians with a tool for selecting prospective antiviral treatments. Since the virus is known to…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
Developing antiviral drugs is an exigent task since viruses mutate to overcome the effect of antiviral drugs. As a result, the efficacy of most antiviral drugs is short-lived. To include this effect, we modify the Neumann and Dahari model.…
This study addresses the urgent need for improved prostate cancer detection methods by harnessing the power of advanced technological solutions. We introduce the application of Quantum Support Vector Machine (QSVM) to this critical…
Software is vital for the advancement of biology and medicine. Analysis of usage and impact metrics can help developers determine user and community engagement, justify additional funding, encourage additional use, identify unanticipated…
Cervical cancer presents a significant global health challenge, necessitating advanced diagnostic and prognostic approaches for effective treatment. This paper investigates the potential of employing multi-modal medical imaging at various…
Comprehensive characterization of nanomaterials for medical applications is a challenging and complex task due to the multitude of parameters which need to be taken into consideration in a broad range of conditions. Routine methods such as…
Drug discovery is fundamentally a process of inferring the effects of treatments on patients, and would therefore benefit immensely from computational models that can reliably simulate patient responses, enabling researchers to generate and…
Nuclear Magnetic Resonance (NMR) spectroscopy is an important bio-engineering tool to determine the metabolic concentrations, molecule structures and so on. The data acquisition time, however, is very long in multi-dimensional NMR. To…
Drug repurposing is an unconventional approach that is used to investigate new therapeutic aids of existing and shelved drugs. Recent advancement in technologies and the availability of the data of genomics, proteomics, transcriptomics,…
Implicit neural representations (INRs) have gained prominence as a powerful paradigm in scene reconstruction and computer graphics, demonstrating remarkable results. By utilizing neural networks to parameterize data through implicit…
The radiation of optically active (chiral) molecule placed near chiral nanoparticle is investigated. The optimal conditions for engineering of radiation of optically active (chiral) molecules with the help of chiral nanoparticles are…
Over the past few years, there has been a considerable spread of microarray technology in many biological patterns, particularly in those pertaining to cancer diseases like leukemia, prostate, colon cancer, etc. The primary bottleneck that…
Recent advances in high-resolution biomedical imaging focusing on morphological, electrical, and biochemical properties of cells and tissues, scaling from cell clusters down to the molecular level, have improved cancer diagnosis. Multiscale…
Biophysicists and structural biologists increasingly acknowledge the role played by the mechanical properties of macromolecules as a critical element in many biological processes. This change has been brought about, in part, by the advent…
The worldwide increase of antimicrobial resistance (AMR) is a serious threat to human health. To avert the spread of AMR, fast reliable diagnostics tools that facilitate optimal antibiotic stewardship are an unmet need. In this regard,…
The drive to improve the sensitivity of nuclear magnetic resonance (NMR) to smaller and smaller sample volumes has led to the development of a variety of techniques distinct from conventional inductive detection. In this chapter, we focus…
Scanning tunneling and atomic force microscopies (STM/nc-AFM) are rapidly progressing to offer unprecedented spatial resolution of a diverse array of chemical species. In particular, they are employed to characterize on-surface chemical…