Results 31 to 40 of about 7,568,994 (301)
Molecular Dynamics Simulation of Prewetting [PDF]
The Journal of Physical Chemistry C, 2007 Large-scale molecular dynamics simulations are used to determine the phase diagram of a Lennard-Jones system with and without prewetting. The simulations show that the normal condensation in the homogeneous bulk system, in the case of an attractive solid surface, is extended with a single first-order prewetting phase transition to a fluid layer of a ...
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Optimal bond-constraint topology for molecular dynamics simulations of cholesterol [PDF]
, 2022 We recently observed artificial temperature gradients in molecular dynamics (MD) simulations of phase separating ternary lipid mixtures using the Martini 2 force field.
Balázs, Fábián +2 more
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Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides [PDF]
, 2016 The results of atomistic molecular-dynamics simulations of mechanical properties of heterocyclic polymer subjected to uniaxial deformation are reported.
Larin, S.V. +6 more
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Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors
Molecules, 2023 Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD,
Rosario Tomarchio +6 more
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Molecular dynamics simulations of membrane proteins [PDF]
Biophysical Reviews, 2012 Membrane proteins control the traffic across cell membranes and thereby play an essential role in cell function from transport of various solutes to immune response via molecular recognition. Because it is very difficult to determine the structures of membrane proteins experimentally, computational methods have been increasingly used to study their ...
Baştuğ, Turgut, Kuyucak, Serdar
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Molecular basis of Bcl-X(L)-p53 interaction: insights from molecular dynamics simulations. [PDF]
PLoS ONE, 2011 Bcl-X(L), an antiapoptotic Bcl-2 family protein, plays a central role in the regulation of the apoptotic pathway. Heterodimerization of the antiapoptotic Bcl-2 family proteins with the proapoptotic family members such as Bad, Bak, Bim and Bid is a ...
Nagakumar Bharatham +2 more
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Quality assurance for biomolecular simulations
, 2006 Contemporary structural biology has an increased emphasis on high- throughput methods. Biomolecular simulations can add value to structural biology via the provision of dynamic information. However, at present there are no agreed measures for the quality
Sansom, Mark +19 more
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Extended Dislocations in Plastically Deformed Metallic Nanoparticles
Nanomaterials and Nanotechnology, 2016 In the present study, the sawtooth nature of compressive loading of metallic nanoparticles is observed using a molecular dynamics simulation. The atomic structure evolution confirmed that extended dislocations are the main defects split into two ...
Bin Zheng +3 more
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Molecular dynamics simulations of cascade events in AlN
Results in Materials, 2023 The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments.
Michaela Kempner +3 more
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Challenges for ab initio molecular dynamics simulations of electrochemical interfaces [PDF]
, 2023 The modelling of electrochemical interfaces between a liquid electrolyte and an electrode from a quantum chemical perspective is typically done by performing ab initio molecular dynamics simulations.
Axel, Gross
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