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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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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The Effect of Depth of Cut on the Molecular Dynamics (MD) Simulation of Multi-Pass Nanometric Machining [PDF]
, 2011 The effect of depth of cut on multi-pass nanometric machining of copper workpiece with diamond tool was studied using the Molecular Dynamics (MD) simulation.
Oluwajobi, Akinjide O., Chen, Xun
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Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 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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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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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 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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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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Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]
, 2011 Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Valerie Daggett +3 more
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