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43 articles for “molecular interaction energy”
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A Computational Approach to Study Reversible Aging in SHRP AAA-1 Asphalt
Abstract: This study is carried out computationally at atomic scale to determine reversible modifications of a specific group of asphalt. The specific asphalt group is defined by Strategic Highway Research Program (SHRP) as AAA-1. The chemical structure of AAA-1 asphalt is modeled using representative molecules drawn by LAMMPS software. LAMMPS molecular dynamics code is employed here to perform atomistic simulations. Simulation outputs give acceptable values of physical, thermodynamic and structural changes …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 5, Issue 3, 2014 · pp. 20–27 Read article
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Synthesis, Crystal Structure and Reactivity Study of N-Pyrrolyl-P, P-Diphenylphosphino Sulfide/Selenide Ligand
Abstract: 800x600 We report the synthesis and solid state structures of the N-pyrrolyl-P,P-diphenylphosphino sulfide and selenide of molecular formulae [C4H4NP(S)Ph2] (1) and [C4H4NP(Se)Ph2] (2) respectively. Compounds 1 and 2 were prepared by one pot reaction of pyrrole and [Ph2P(E)Cl] (E = S and Se) in the presence of NaH as base at ambient temperature. In the solid state structure established by single crystal X-ray diffraction analysis, phosphorus atom adopts a distorted …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 5, Issue 3, 2014 · pp. 35–45 Read article
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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 10, Issue 2, 2021 · pp. 1–9 Read article
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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus.
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology Read article
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Physics-Informed Generative and Tensor-Based Framework for DNA Sequence Simulation and Genomic Structure Discovery
Abstract: In this paper, we explore the intersection of artificial intelligence (AI) and mathematical physics to propose advanced methods for DNA sequence generation and analysis. Specifically, we investigate how physics-informed Generative Adversarial Networks (GANs) and tensor network representations can be harnessed to restructure DNA for applications in genetic science. The proposed methodology offers a unique integration of concepts of thermodynamic modeling with innovative GAN architecture in order to allow the creation …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 13, Issue 2, 2026 Read article
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Light-Matter Interactions in Molecular Photochemistry
Abstract: Molecular photochemistry explores the ways of molecules interaction with light, absorb photons, and excited‐state processes, and ultimately conversion of photon energy into chemical change. Core concepts of this innovative and relevant field are matter interaction like electronic, vibrational, and rotational transitions; non‐adiabatic couplings; energy & electron transfer; and light–matter coupling in weak and strong regimes. This article briefly surveys the multiplicity of these interactions, from the fundamentals of photon absorption …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 33–42 Read article
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article
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Multi-Target Molecular Docking of Anantmul (Hemidesmus indicus) Compounds for Tay-Sachs Disease Treatment
Abstract: This research aimed to study the effects of the plant Anantmul (Hemidesmus indicus) in the treatment of Tay-Sachs disease using molecular docking studies. Tay-Sachs disease is a neurodegenerative autosomal recessive disorder caused due to accumulation of the molecule GM2 ganglioside which is caused due to lack of enzyme Beta Hexosaminidase which breaks down GM2 Ganglioside. Anantmul (Hemidesmus indicus) is a an ayurvedic plant used in the Indian subcontinent that has …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 61–69 Read article
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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Molecular Docking-Based Analysis of Rauvolfia serpentina Alkaloids Targeting HPV E1 and L1 Proteins for Antiviral Therapeutic Potential
Abstract: Human papillomavirus (HPV) is a major cause of cervical cancer and other epithelial cancers. E1 and L1 proteins are crucial to the virus's lifespan. E1 is a viral helicase that is needed for HPV DNA replication, and L1 is the main structural capsid protein that builds the virion and infects target cells. Going after these proteins is a good way to stop viruses from spreading. In this case, Rauvolfia serpentina, …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 100–113 Read article
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The Principles and Applications of Structural Symmetry in Natural and Engineered Systems: A Comprehensive Review
Abstract: Structural symmetry is a fundamental constraint across scientific domains, dictating the stability, functionality, and efficiency of systems from the subatomic to the macroscopic. In physics and chemistry, symmetry is mathematically defined through Group Theory, specifically point groups (e.g., Cnv, Oh). These groups govern molecular orbital interactions; high-symmetry configurations, such as the icosahedral C60 fullerene, achieve optimal energy distribution and structural resilience. In Structural Biology, symmetry is an evolutionary strategy for …
Published in Emerging Trends in Symmetry · Vol. 2, Issue 1, 2026 · pp. 30–34 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Enzyme Stability Prediction using BERT and CNN-A Deep Learning Approach for Enhanced Biocatalysis
Abstract: An important factor in determining the efficacy of industrial enzymes used in various biotechnological applications is their stability. The goal of this study is to develop a predictive model for industrial enzyme stability, which is essential to the efficiency of these enzymes in biotechnological applications. The research takes a comprehensive strategy to comprehend the parameters affecting enzyme stability by combining statistical analysis, deep learning algorithms (BERT and CNN), and molecular …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 14, Issue 2, 2024 · pp. 19–35 Read article
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IN SILICO EVALUATION OF INHIBITORY POTENTIAL OF SOME COMMERCIALLY AVAILABLE FLAVONOIDS AGAINST BETA- SECRETASE IN THE MANAGEMENT OF ALZHIEMER’S DISEASE
Abstract: In a continuing effort to develop multitargeted compounds as potential treatment agents against Alzheimer's disease (AD), a certain commercially available flavonoids were evaluated against crystal structure of beta-secretase enzyme using in silico docking studies. In this perspective, flavonoids like apigenin, galangin, gallocatechol, genistein, luteolin, myricetin, and theaflavin were selected. AutoDock 4.2 software was used for the in-silico docking studies which possess the principle of Lamarckian genetic algorithm. In the docking …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 2, 2019 · pp. 30–35 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
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Volumetric and Viscometric Studies of Molecular Interactions in Binary Mixtures of Butylamine and Iso-butylamine with 1-decanol at Different Temperatures
Abstract: Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4 The increasing use of alkylamine and alkanol in various chemical and industrial processes encouraged investigation on the thermodynamic and transporting properties of alkylamine, alkanol and their mixtures for obtaining extensive information. Excess molar volume (VE), deviation in viscosity (Dh) and excess Gibbs free energy of activation of viscous flow (G*E) have been calculated from measured densities and viscosities of pure butylamine …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 2, Issue 1, 2011 · pp. 24–35 Read article
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A Study of Hyperfine Interactions of Peroxy Radicals in Irradiated PE Copolymer at Low Temperatures
Abstract: Hyperfine interactions occurring around the magnetic environment of peroxy radical are investigated by electron spin resonance (ESR) technique. For this purpose, ESR spectra are recorded in the temperature range of 77 to 300 K. ESR spectra at 77 K possess some hyperfine structure together with peroxy doublet; while at high temperatures only peroxy doublet is observed. Hyperfine parameters like g-values, peak to peak separation, spread are calculated and their temperature …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 8, Issue 2, 2017 · pp. 13–19 Read article
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Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article