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Computational Modelling of Molecular Nanomagnets
This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational...
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Role of molecular modelling in the development of metal-organic framework for gas adsorption applications
More than 47,000 articles have been published in the area of Metal-Organic Framework since its seminal discovery in 1995, exemplifying the intense...
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Molecular Dynamics Simulations and Intermolecular Forces
In this chapter, the main computational methods presently used in molecular modelling to compute the energy of an assembly of molecules and to...
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Exploring Triazole Derivatives as DPP IV Inhibitors: Advancing Type II Diabetes Treatment via Molecular Structure Investigation and Pharmacophore Modelling
PurposeDiabetes is a serious global health concern attributable to high rate of morbidity and mortality. Fortuitously, recent research has revealed...
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Exploration of interaction existing between methyl chavicol and bovine serum albumin using spectroscopic and molecular modelling techniques
Methyl chavicol (MC), also known as 1-methoxy-4-prop-2-enylbenzene, estragole or p-allylanisole, is a specific metabolite that can be found in the...
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Microkinetic modelling in computational homogeneous catalysis and beyond
DFT models have been repeatedly demonstrated to be able to supply fundamental information on chemical processes through molecular insights into their...
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Computational Modelling, Functional Characterization and Molecular Docking to Lead Compounds of Bordetella pertussis Diaminopimelate Epimerase
Bordetella pertussis , the causative agent of whoo** cough, is an opportunistic virulent bacterial pathogen that is resistant to a wide range of...
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Benzimidazole-1,2,3-triazole-piperazine hybrids: design, synthesis, antidiabetic evaluation and molecular modelling studies
Sixteen new benzimidazole hybrids containing 1,2,3-triazole and piperazine scaffolds have been synthesized by click reaction. The synthesized hybrids...
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Material design modelling for optimisation of lithium battery fast charging
The increasing demand for high-performance energy storage solutions has brought lithium batteries to the focus of modern technology. The need for...
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Pharmacophore modelling and molecular dynamics simulation to identify novel molecules targeting catechol-O-methyltransferase and dopamine D3 receptor to combat Parkinson’s disease
Parkinson’s disease is a neurological illness that slowly impairs a small number of neurons in the substantia nigra, a part of the brain. Dopamine, a...
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Molecular Modelling, Optical and Electrochemical Properties of Novel 3-Arylazo-thieno[3,2-b]pyranone for Photovoltaic Application
AbstractThree 3-arylazo-thieno[3,2- b ]pyranone dyes HTM 1–3 have been synthesized by cyclocondensation of ethyl...
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Computational Modelling and Molecular Docking of Industrial Leather Enzymes
Leather is one of the widely traded commodities globally. It is a strategically important sector for the economic and industrial development of the...
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Quasi-SMILES as a Tool for Peptide QSAR Modelling
PeptidesPeptides have played an attractive role since a few decades in the discovery of new drugs in various areas involving hormones,...
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Homology modelling, vHTS, pharmacophore, molecular docking and molecular dynamics studies for the identification of natural compound-derived inhibitor of MRP3 in acute leukaemia treatment
The pivotal role of MRP3 protein in acute leukaemia and the efficacy of natural compounds in cancer treatment have necessitated the current study to...
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Design and Synthesis of Novel 1,2,3-Triazole Containing Thiadiazole Hybrids: A Potential Cytotoxic Scaffold and Their Molecular Modelling Studies
AbstractERK1 and ERK2 are ubiquitous, evolutionarily conserved serine threonine kinases that govern cellular signalling in both normal and...
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Degradation of Polyethylene Terephthalate Microplastics by Mineral Acids: Experimental, Molecular Modelling and Optimization Studies
Mineral acids in the atmosphere breakdown on the action of oxygen and release acid gases into atmosphere causing acid rain, which can chemically...
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Template-Based Modelling of the Structure of Fungal Effector Proteins
The discovery of new fungal effector proteins is necessary to enable the screening of cultivars for disease resistance. Sequence-based bioinformatics...
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Identification of Bile Acid-Derived Chemical Chaperone(s) Targeting E46K-Mutated Alpha-Synuclein Protein to Treat Parkinson’s Disease: Molecular Modelling, Docking, ADME, and Simulation Studies
Aggregated α-synuclein (α-syn) present inside small cytoplasmic inclusions in the substantia nigra region marks the major pathological hallmark of...
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Modelling the thermal conductivity of nanofluids using a novel model of models approach
In this study, a unique method for modelling the thermal conductivity of nanofluids is proposed using a "model of models" approach. Three distinct...
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Microwave Sterilization: Interlinking Numerical Modelling, Food Packaging, and Engineering Solutions
Microwave sterilization has seen many innovative solutions to solve its primary problem of non-uniform heating. Since its initial studies in the late...
