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532 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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Review on Effect of the Chemical Composition of some Pharmaceutical Vaccines and their Biochemical Efficacy with Chemical Techniques
Abstract: Chemical compounds are fundamental components in the formulation of medicines and vaccines, playing a critical role in ensuring their safety, stability, and effectiveness. Vaccines contain a combination of active and inactive ingredients, including weakened or inactivated viruses or bacteria, toxins, preservatives, stabilizers, adjuvants, antibiotics, and minerals. The active ingredient is an antigen, which stimulates the body's immune system to recognize and defend against specific infectious diseases. Adjuvants, such as aluminum …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 4, Issue 2, 2026 · pp. 01–09 Read article
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Emerging Trends in Photobiology: Exploring the Photophysics and Photobiology of the Eye
Abstract: The eye consists of three main segments: the cornea, lens, and retina. The primary function of the anterior ocular tissue, the cornea and lens, is to transmit and focus light onto the retina without distortion. They also filter UV light (under 400 nm), preventing it from reaching the retina. While light reaching the retina is mostly used for vision, it can also have various effects on the eye's constituents, both …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 1, 2025 · pp. 31–37 Read article
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Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF.
Abstract: Objective: Melanoma is thought to be the fifth most frequent cancer in the US population, despite cancer being the most common cause of death in the globe. BRAF, CDK2, and c-KIT proteins are regarded as potential therapeutic agents since mutations in these proteins are the primary cause of melanoma. For the investigation of their pharmacological properties and therapeutic activities against the target proteins, Sesamum indicum L. and its phytocompounds were …
Published in International Journal of Bioinformatics and Computational Biology Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article
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Mitigation of Location-based Attacks for Increased User Privacy
Abstract: Designing an effective method to mitigate location-based attacks is a pressing imperative in the realm of cybersecurity. As our world becomes increasingly interconnected through the Internet of Things and location-aware services, the risks associated with the misuse of location data continue to escalate. Location-based attacks encompass a spectrum of threats, from geolocation spoofing and eavesdropping to geo-tagging abuse, potentially leading to severe privacy invasions and security breaches. This abstract provides …
Published in International Journal of Mobile Computing Technology · Vol. 1, Issue 2, 2023 · pp. 1–5 Read article
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Unresolved and misdiagnosed of floating sensation in young man
Abstract: Persistent Postural-Perceptual Dizziness (PPPD) stands out as a prevalent peripheral vestibular disorder, earning its recognition in the International Classification of Vestibular Disorders in 2017. Characterized by chronicity, this condition manifests symptoms persisting for more than three months, encompassing a disconcerting array such as a floating sensation, unsteadiness, and dizziness. Notably, individuals afflicted with PPPD often report symptom exacerbation following prolonged standing, self-initiated motion, or exposure to dynamic visual stimuli. This …
Published in International Journal of Brain Sciences · Vol. 1, Issue 1, 2024 · pp. 1–4 Read article
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Assessing ESL Learners in Narrative Writing with Gamification through Storium: A Quantitative Study
Abstract: The purpose of this study was to investigate the use of the gamification approach from Storium to improve the narrative writing abilities of students learning English as a Second Language (ESL). Learners generate an interest in both studying and playing. Also, the study investigates the evaluation and practicability of gamification for English as a Second Language (ESL) students. The present study employs quantitative research method to study the findings. They …
Published in Recent Trends in Social Studies · Vol. 1, Issue 1, 2024 · pp. 41–49 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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Targeting Homogentisate Dioxygenase Dysfunction in Alkaptonuria: Investigating Curcuma longa’s Therapeutic Potential
Abstract: Objectives: Alkaptonuria is known to have a faulty gene HGO in the metabolic process. In the present research work, the focus is towards investigating the therapeutic capabilities of the Curcuma longa upon the faulty Homogentisate dioxygenase gene using ligand-protein binding, which would assist in the corrective tyrosine metabolism. Methods: This study is based on the computational approach using different phytochemicals for evaluation of the potency against the abnormal Homogentisate dioxygenase …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 1–11 Read article
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Computational Approaches to Understanding Cellular Signaling Pathways
Abstract: Cellular signaling pathways are fundamental in regulating vital processes, such as cell growth, differentiation, and apoptosis. The intricate and interconnected nature of these signaling networks requires sophisticated methods for their analysis. Computational approaches, including mathematical modeling, network analysis, and machine learning, have revolutionized the way researchers analyze and simulate cellular signaling. This article provides a comprehensive overview of computational strategies employed to model signaling pathways, with a focus on integrating …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 8–13 Read article
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Exploring Phytochemicals from Ricinus Communis for Potential Therapeutic Applications in Rheumatoid Arthritis: An in-Silico Approach
Abstract: Aim: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by the immune system mistakenly attacking the joints, leading to swelling, discomfort, and joint deformities. Current management strategies include anti-rheumatic drugs and biologics, which have limitations. This study aims to explore the therapeutic potential of Ricinus communis (castor bean plant) phytochemicals as plant-based therapies for autoimmune conditions, like RA. Methods: Phytochemicals from Ricinus communis were retrieved using the IMPPAT database, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 32–41 Read article
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Screening Phytocompounds of Tinospora cordifolia to Find Potential Drug Targets for Cystic Fibrosis
Abstract: This study aimed to evaluate the therapeutic potential of phytocompounds derived from Tinospora cordifolia in treating cystic fibrosis (CF), a genetic disorder caused by mutations in the CFTR gene that lead to severe respiratory and digestive complications. Phytocompounds were retrieved from the IMPPAT database and subjected to molecular docking simulations using PyRx to assess their binding affinity to the CFTR protein. The top-scoring compounds – sterol, magnoflorine, tembetarine, kaempferol, and …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 3, Issue 1, 2025 · pp. 16–24 Read article
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Overview of Ionic Polarization: A Model Based Novel Approach
Abstract: This study presents a comprehensive analysis of ionic polarization through a novel model-based approach that integrates theoretical, computational, and experimental methodologies. Ionic polarization, which significantly influences the dielectric properties of materials, is examined through the lens of the Clausius-Mossotti equation and the Debye relaxation model, providing a theoretical framework for understanding the relationship between ionic displacement and dielectric behavior. To explore ionic displacement and polarization at the atomic level, advanced …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 18–25 Read article
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Biomimetic Approaches to Damage Tolerance: Lessons from Natural Materials
Abstract: Biomimicry has emerged as a powerful and innovative strategy for designing materials with enhanced damage tolerance by drawing inspiration from biological systems found in nature. Various natural materials, such as bone, nacre (mother-of-pearl), and spider silk, display exceptional mechanical properties, including high toughness, superior strength, and inherent self-healing capabilities. These remarkable attributes arise from their complex hierarchical architectures and adaptive mechanisms, which have been refined over millions of years through …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 1, 2025 · pp. 11–16 Read article
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Next-Generation Photochemical Research Using Cathodoluminescence: Mapping Optical Properties and Resonances at the Nanoscale
Abstract: This study explores the principles and diverse applications of CL, particularly in the analysis of inorganic compounds and nanophotonic structures. It examines various facets of CL, including aperture effects, transmission modes, resolution, momentum, scanning techniques, and modulation within CL imaging. The study underscores significant advancements in CL technology, highlighting its utility in characterizing nanostructures, plasmonic materials, and optoelectronic devices. The discussion emphasizes CL's role in mapping the Local Density of …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 2, Issue 2, 2024 · pp. 01–05 Read article
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Advancements in Photocatalysis: Applications in Environmental Remediation
Abstract: The study of radioluminescence, a phenomenon where materials emit light upon exposure to ionizing radiation, has expanded significantly in recent years, finding applications in various fields, including environmental remediation, radiation detection, and dosimetry. This paper reviews recent advancements in radioluminescent technologies, particularly focusing on Radioluminescent Isotope Cells (RLICs) and semiconductor colloidal quantum dots (cQDs). The use of RLICs, particularly those based on 63Ni, demonstrates enhanced energy conversion efficiency through optimized …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 2, Issue 2, 2024 · pp. 39–44 Read article
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Design, Synthesis, and Spectroscopic Elucidation of 3-Methyl-1-Phenylpyrazol-5-One: A Cheminformatics-Aided Approach to Heterocyclic Drug Scaffolds
Abstract: Pyrazolone, a notable heterocyclic compound, has drawn increasing interest due to its broad pharmacological profile and structural versatility. The synthesis, characterisation, and biological assessment of new pyrazolone derivatives are examined in this work. A comprehensive review of existing synthetic strategies is presented, emphasizing green and efficient methodologies. Novel derivatives were synthesized using varied starting materials and catalytic systems, followed by structural confirmation through spectroscopic analyses, including NMR, IR, and mass …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 29–40 Read article
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Design and Development of Pipe Bending Machine
Abstract: The design and development of a pipe bending machine are crucial for various industrial applications, including the construction, automotive, and manufacturing sectors. Bending is a fundamental metalworking process that involves deforming pipes, tubes, square hollows, and rods without compromising their structural integrity. This study focuses on designing a cost-effective and efficient pipe bending machine that can accommodate different pipe sizes and materials. The key design considerations include selecting an appropriate …
Published in International Journal of Manufacturing and Production Engineering · Vol. 3, Issue 1, 2025 · pp. 22–30 Read article
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 Read article