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Technologies to Study Genetics and Molecular Pathways
Over the last few decades, the study of congenital heart disease (CHD) has benefited from various model systems and the development of molecular...
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Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
This study aims to identify potential focal adhesion kinase (FAK) inhibitors through an integrated computational approach, combining mol2vec...
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Molecular Dynamics
The aim in this Chapter is to show how molecular dynamics can be used to study conductive heat transfer in matter in terms of an atomic description...
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Biomedical Microelectromechanical System for Molecular, Cellular, and Organ Study
In decades, Microelectromechanical System (MEMS)-based devices have opened up new frontiers of research in biomedical engineering that benefit from...
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Molecular Epidemiology
In molecular epidemiology, the study of the determinants of disease will pay attention to the causative, protective, and predisposing factors...
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A Molecular Dynamics Study to Compute Glass Transition Temperature of Neat Epoxy
Nanodielectrics have gained significant interest due to their enhanced insulating properties in high-voltage equipment compared to conventional...
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Molecular Dynamics Simulation Methods to Study Structural Dynamics of Proteins
Molecular dynamics (MD) simulation is a computational technique for understanding the physical motions of atomic and molecular particles. In this...
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Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations
ContextDiabetes mellitus (DM) is a metabolic disorder disease that causes hyperglycemia conditions and associated with various chronic complications...
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In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study
This study aimed to use a computational approach that combined the classification-based QSAR model, molecular docking, ADME studies, and molecular...
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Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study
Through the approach of molecular hybridization, this study rationally designed and synthesized new trifluoromethyl-1,3,4-oxadiazole amide...
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Molecular Dynamics
This chapter outlines approaches to the hyperordered structures using molecular dynamics simulations. Molecular dynamics is a simulation technique...
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Molecular Conjugates
Molecular conjugates are nanometer-sized entities consisting of synthetic materials (lipids, polycations, targeting agents, and so on) and nucleic...
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Molecular Knots
Knots are fascinating non-trivial topological entities. They are not only present in art and history but in many scientific fields as well, from...
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Molecular Dynamics Simulation to Study Thermal Unfolding in Proteins
The proper folding of a protein is essential for its biological functions. Thermal denaturation of protein structure has been used as an essential...
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Clinical and molecular study of radiation-induced gliomas
In this study, we provide a comprehensive clinical and molecular biological characterization of radiation-induced gliomas (RIG), including a risk...
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Experimental Study on the Effect of Water Molecular Clusters on Hydrate Formation
Gas hydrates are ice like crystalline substances formed by host water molecules and guest gas molecules under certain temperature and pressure...
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Performance of Reinforcement Learning in Molecular Dynamics Simulations: A Case Study of Hydrocarbon Dynamics
Utilizing computational frameworks that involve simulation, modeling, and machine learning has gained popularity in lubricant industries to speed up...
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Molecular dynamics study of low molecular weight gel forming salt-triggered dipeptide
Molecular dynamics simulation method was used to study the aggregation of Na and Ca salts in different concentrations of Naphthalene-dipeptide...
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Molecular Mechanics
Molecular mechanics (MM) rests on a view of molecules as balls held together by springs, ignoring electrons. The potential energy of a molecule can...
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Molecular Techniques for the Study of Ecological and Evolutionary Processes in Lymnaeids
In this chapter, we review the molecular approaches that have been applied to the study of ecological and evolutionary processes in lymnaeids. First,...