Results 21 to 30 of about 1,994,057 (402)
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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Journal of Advanced Pharmaceutical Technology & Research, 2021 The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas +4 more
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Biophysics and Physicobiology, 2021 Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes the coronavirus disease 2019 (COVID-19), spread rapidly around the globe. The main protease encoded by SARS-CoV-2 is essential for processing of the polyproteins translated from ...
Daisuke Kuroda, Kouhei Tsumoto
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Sterically Driven Current Reversal in a Model Molecular Motor [PDF]
PNAS, 120(33), e2210500120, 2023, 2022 Simulations can help unravel the complicated ways in which molecular structure determines function. Here, we use molecular simulations to show how slight alterations of a molecular motor's structure can cause the motor's typical dynamical behavior to reverse directions.
arxiv +1 more source
Frontiers in Molecular Biosciences, 2020 In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be ...
A. Bunker, T. Róg
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Introduction to molecular dynamics simulations [PDF]
American Journal of Physics, 2020 We provide an introduction to molecular dynamics simulations in the context of the Kob–Andersen model of a glass. We introduce a complete set of tools for doing and analyzing the results of simulations at fixed NVE and NVT. The modular format of the paper allows readers to select sections that meet their needs.
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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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Melting of metal nanowires: molecular dynamics simulation [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 A comparative molecular dynamics study has been carried out of the melting of infinite metallic nanowires and free spherical metallic nanoparticles of the same diameter.
S.A. Vasilyev +3 more
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Nanomaterials, 2021 In this study, surfactants were used to enhance heavy oil–solid separation, and a detailed mechanism was explored by SARA (saturates, aromatics, resins, asphaltenes) analysis, element analysis, AFM measurement, and molecular dynamic simulation ...
Jinjian Hou +3 more
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