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Imogolite in water: simulating the effects of nanotube curvature on structure and dynamics
(Elsevier, 2020)
Imogolite is a fascinating inorganic nanotube that is found in nature or synthesized in a laboratory. The synthesis process is carried out in liquid media, and leads to the formation of almost monodisperse diameter nanotubes. ...
Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
(Amer Chemical SOC, 2018)
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
Orientation and dynamics of benzyl alcohol and benzyl alkyl ethers dissolved in nematic lyotropic liquid crystals.2H NMR and molecular dynamics simulations
(2005)
The distribution, orientation, and dynamics of benzyl alcohol and benzyl ethers dissolved in nematic lyotropic liquid crystals were analyzed using nuclear magnetic resonance (NMR) and molecular simulations. The molecules ...
Dynamics and orientation of parathion dissolved in a discotic nematic lyomesophase
(CSIRO Publishing, 2008)
Parathion, an organophosphorous pesticide, presents serious hazards to the environment and health. It inhibits acetylcholinesterase, an enzyme incorporated in the cell membrane. A study on the behaviour of parathion in a ...
Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code
(ELSEVIER SCIENCE BV, 2010-08-25)
Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD)
code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk
crystalline solids, ...
Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics
(2011)
A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
Onset of failure in argon by the effect of a shockwave: A molecular dynamics study
(ELSEVIER SCIENCE BV, 2010-06-26)
Molecular dynamic simulations of shockwaves in solid argon were performed. The simulation cell contains
51,840 atoms at 5 K interacting by means of a pairwise potential. The shockwave itself was introduced
explicitly in ...
Tuning of conformational dynamics through evolution-based design modulates the catalytic adaptability of an extremophilic kinase
(American Chemical Society, 2020)
Conformational flexibility plays a critical role in enzyme function and is a key aspect in transitions from an open to a closed state induced by substrate binding and product release. Psychrophilic enzymes display a high ...
Structural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study
(2019)
Structural characteristics, interfacial distribution and molecular interactions of the components of the CO2(gas)/
SDS/water/SDS/CO2(gas) systems as a function of the CO2(gas)/water interface coverage by the SDS surfactant ...
Enhancement of mechanical properties of metallic glass nanolaminates via martensitic transformation: atomistic deformation mechanism
(Elsevier, 2019)
Metallic glasses with embedded crystalline phases have been experimentally reported to exhibit enhanced
mechanical properties. To further explore this observation, we employed molecular dynamics simulations to
study ...