Results 21 to 30 of about 602,983 (281)
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
doaj +1 more source
A path-integral molecular dynamics simulation of diamond [PDF]
, 2006 Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy.
Hernandez, Eduardo R. +2 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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Molecular dynamics simulation of entanglement spreading in generalized hydrodynamics [PDF]
, 2020 We consider a molecular dynamics method, the so-called flea gas for computing the evolution of entanglement after inhomogeneous quantum quenches in an integrable quantum system.
Alba, Vincenzo, Mestyán, Márton
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Molecular Dynamics Simulation [PDF]
, 2014 The contributions collected in this book move from the quantum-statistical description to the validity of classical modeling; they present some perspectives in the algorithmic and in the enhanced sampling approaches, tackling some longstanding challenges to simulation in the area of non-equilibrium, rare events, mesoscale and quantum-classical ...
Ciccotti, Giovanni +2 more
openaire +3 more sources
Molecular Dynamics Simulation of Vascular Network Formation
, 2009 Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles.
Buttà, Paolo +3 more
core +1 more source
Indonesian Journal of Chemistry, 2020 Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid +2 more
doaj +1 more source
Computational and Structural Biotechnology Journal, 2023 We present the second update of Wordom, a user-friendly and efficient program for manipulation and analysis of conformational ensembles from molecular simulations.
Angelo Felline +4 more
doaj +1 more source
Molecular Dynamics Simulations of Poly(dimethylsiloxane) Elasticity [PDF]
, 2018 Cross-linked polymers have unique and advantageous properties due to the infinite elastic chains. Poly(dimethylsiloxane) (PDMS) belongs into a group of non-toxic, relatively inert and highly elastic polymers (elastomers).
Jakoubková J., Kalvoda L.
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Efficient Equilibration of Hard Spheres with Newtonian Event Chains
, 2019 An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound.
Engel, Michael, Klement, Marco
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