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10 articles for “intermolecular energy”
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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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In Silico Molecular Docking Studies of Phytoconstituents Identified in Curcuma zedoaria Rosc. on Acetylcholinesterase: An Enzyme Target for Anti Alzheimer’s Activity
Abstract: Alzheimer’s disease (AD) is a chronic, progressive and disabling organic brain disorder characterized by disturbances of multiple cortical functions. Acetylcholinesterase (AChE) inhibition is thought to be a promising approach towards the treatment of AD. The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in Curcuma zedoaria Rosc. against AChE for anti-Alzheimer’s activity. In this perspective, phytoconstituents like bisdemethoxy curcumin, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 9–14 Read article
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In Silico Tau Protein Kinase I Inhibitory Activity of Some Commercially Available Flavonoids
Abstract: Molecular docking is a frequently used tool in computer-aided structure-based rational drug design. Flavonoids are a group of natural products which exhibits various biological and pharmacological activities. The primary objective of this study was to investigate the tau protein kinase I inhibitory activity of flavonoids using in silico docking studies. Memantine, a known neuro-receptor antagonist is currently used in the treatment of Alzheimer’s disease (AD). In silico docking studies were …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 2, Issue 1, 2015 · pp. 6–12 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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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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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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The Characteristics of Square-Well Fluid Transport Coefficients
Abstract: The transport coefficients of the hard-sphere system were first computed by Alder, providing foundational insight into the microscopic origins of viscosity, diffusion, and thermal conductivity in simple fluids. Building on this framework, Evans derived a generalized Langevin equation to describe the time evolution of dynamical variables, incorporating memory effects and non-Markovian behavior in molecular motion. These theoretical developments established a bridge between microscopic interactions and macroscopic transport properties. When an …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 33–44 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 Modeling of Polymer Semiconductors for Electronic Applications
Abstract: Polymer semiconductors have become important materials in modern electronic applications because they combine semiconducting behavior with mechanical flexibility, low-cost processing, and tunable molecular structure. Their growing use in organic field-effect transistors, organic photovoltaics, organic light-emitting diodes, and flexible sensing devices has increased the need for accurate computational approaches that can predict material properties and device performance before experimental fabrication. This paper reviews the major computational modeling techniques used for polymer …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 132–146 Read article
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Molecular Interaction Study of Glycine in Aqueous Lactose Solution Using Volumetric, Acoustic and Viscometric Methods at Different Temperatures
Abstract: Normal 0 false false false EN-US X-NONE X-NONE Density, viscosity, sound speed and refractive index of glycine in aqueous lactose solution at varying concentrations from 0.1035 to 1.0345 m at 298, 308, and 318 K have been determined using precalibrated bycapillary pycnometer, Ostwald’s viscometer and single frequency ultrasonic interferometer at 2 MHz frequency respectively. The derived acoustic parameters like apparent molal volume( ), apparent molal compressibility( ), specific acoustic impedance …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 3, Issue 1, 2012 · pp. 17–27 Read article