Results 11 to 20 of about 1,164,562 (348)
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
S. Hollingsworth, R. Dror
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Molecular Dynamics Simulation in Virus Research [PDF]
Frontiers in Microbiology, 2012 Virus replication in the host proceeds by chains of interactions between viral and host proteins. The interactions are deeply influenced by host immune molecules and anti-viral compounds, as well as by mutations in viral proteins. To understand how these
Hirotaka eOde +8 more
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Molecular Dynamics Simulation [PDF]
Mechanics of Particle‐ and Fiber‐Reinforced Polymer Nanocomposites, 2014 Theory I: Solving Newtons Laws for collection of particles ........................................................ 1 Figure 1: Diagram defining particle-particle interaction variables. ................................................
G. Ciccotti, M. Ferrario, C. Schuette
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Molecular dynamics simulations in photosynthesis [PDF]
Photosynthesis Research, 2020 AbstractPhotosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments, lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics (MD) simulations provide a powerful toolkit to investigate dynamical processes in (bio)molecular ensembles from the (sub)picosecond to the (sub)millisecond regime and
Nicoletta Liguori +3 more
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Molecular dynamics simulations [PDF]
Journal of Physics: Condensed Matter, 2004 38 pages, 11 figures, to appear in J.
Binder, K. +4 more
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Journal of Molecular Liquids, 2022 Since the commencement of the novel Coronavirus, the disease has quickly turned into a worldwide crisis so that there has been growing attention in discovering possible hit compounds for tackling this pandemic.
Shabnam Ghahremanian +3 more
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The Novel Mechanism of Vibration Effect on Head Loss—Experiment, Simulation and Theory Analysis
Applied Sciences, 2022 As is known to us all, head loss affects the water transmission process, especially under the vibration condition. However, the detailed mechanism of the vibration effect on head loss was unclear, and most studies only focused on the pipeline property ...
Liu Yang, Haijun Wang
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Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals
Crystals, 2022 Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems.
Mark R. Wilson +6 more
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86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy [PDF]
Computer Physics Communications, 2020 We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio accuracy.
Denghui Lu +8 more
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Advances in Molecular Simulation [PDF]
, 2021 Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields.
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