Results 31 to 40 of about 621,380 (345)
Molecular Dynamics Simulation for All [PDF]
Neuron, 2018 The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years. These simulations capture the behavior of proteins and other biomolecules in full atomic detail and at very fine temporal resolution.
Scott A. Hollingsworth, Ron O. Dror
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Indonesian Journal of Chemistry, 2020 Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid +2 more
doaj +1 more source
Applications of Molecular Dynamics Simulation in Protein Study
Membranes, 2022 Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study protein structure-related questions. Starting from the early simulation study on the photoisomerization in rhodopsin in 1976, MD Simulations has been used to study ...
Siddharth Sinha +2 more
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Molecular Dynamics Simulation of Vascular Network Formation
, 2009 Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles.
Buttà, Paolo +3 more
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Color Molecular-Dynamics for High Density Matter
, 1999 We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and nuclear/quark ...
A. Bonasera +28 more
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Novel morphologies for laterally decorated metaparticles: Molecular dynamics simulation [PDF]
, 2014 We consider a mesoscale model for nano-sized metaparticles (MPs) composed of a central sphere decorated by polymer chains with laterally attached spherocylinder. The latter mimics the mesogenic (e.g., cyanobiphenyl) group.
Ilnytskyi, J. M., Slyusarchuk, A. Y.
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Molecular dynamics simulator [PDF]
Journal of Chemical Education, 1993 A review of a computer program that provides a display of molecular motion in a solid, liquid, or gas.
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From omics to AI—mapping the pathogenic pathways in type 2 diabetes
FEBS Letters, EarlyView.Integrating multi‐omics data with AI‐based modelling (unsupervised and supervised machine learning) identify optimal patient clusters, informing AI‐driven accurate risk stratification. Digital twins simulate individual trajectories in real time, guiding precision medicine by matching patients to targeted therapies.
Siobhán O'Sullivan +2 more
wiley +1 more source
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite
Molecules, 2023 In poorly consolidated carbonate rock reservoirs, solids production risk, which can lead to increased environmental waste, can be mitigated by injecting formation-strengthening chemicals. Classical atomistic molecular dynamics (MD) simulation is employed
Keat Yung Hue +5 more
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Efficient numerical simulation of granular matter using the Bottom-To-Top Reconstruction method
, 2006 The numerical simulation of granular systems of even moderate size is a challenging computational problem. In most investigations, either Molecular Dynamics or Event-driven Molecular Dynamics is applied.
Poeschel, Thorsten, Schwager, Thomas
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