Results 11 to 20 of about 1,015,340 (312)
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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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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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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Machine learning molecular dynamics for the simulation of infrared spectra [PDF]
Chemical Science, 2017 Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects.
M. Gastegger, J. Behler, P. Marquetand
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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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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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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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