Results 11 to 20 of about 167,696 (254)
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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Molecular Dynamics Simulations [PDF]
, 2008 Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
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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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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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Molecular Dynamics Simulation of Protein Biosurfactants
Colloids and Interfaces, 2018 Surfaces and interfaces are ubiquitous in nature and are involved in many biological processes. Due to this, natural organisms have evolved a number of methods to control interfacial and surface properties.
David L. Cheung, Suman Samantray
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Investigation on volumetric properties of 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid, acetonitrile, and their mixture using molecular dynamics simulation [PDF]
شیمی کاربردی روز, 2017 Molecular dynamics simulation is an appropriate method for microscpoic modeling of materials and is widely used in several fields of science and technology.
Amir Nasser Shamkhali +1 more
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Molecular Dynamics Simulation in Virus Research
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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Virtual-Wall Model for Molecular Dynamics Simulation
Molecules, 2016 A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time.
Lijuan Qian +3 more
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The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein
eLife, 2022 Spike (S) protein is the primary antigenic target for neutralization and vaccine development for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the virus surface and undergoes large motions of its receptor binding domains (
Hisham M Dokainish +5 more
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Molecular dynamics simulation of uranium nitride oxidation [PDF]
Journal of the Serbian Chemical SocietyA molecular dynamic simulation of the uranium mononitride (UN) oxidation in an Ar–O medium in the temperature range of 373–2073 K is performed. The study is performed for UN particles with a crystalline and amorphous structure at an oxygen concentration ...
Galashev Alexander Y. +4 more
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