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Hierarchical approach to nanodesign rom the system theory viewpointmolecular dynamics
Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system sizeMassively parallel molecular dynamics simulation of formation of ice-crystallite precursors
Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database, followed by molecular dynamics simulations of the most potent inhibitor bound to two conformations
EFFICIENT SYNTHESIS OF IMINO-1,3-THIAZINAN-4-ONE PROMOTED BY ACETONITRILE ELECTROGENERATED BASE AND COMPUTATIONAL STADIES WITH CB1 AND 11 βHSD1 MOLECULESmolecular dynamics
In silico identification of the potential natural inhibitors of SARS-CoV-2 Guanine-N7 methyltransferasemolecular dynamic simulation
Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O
nonequilibrium molecular dynamics simulations. A flexible SPC/E model is employed to describe
the intermolecular
Features of spatial structures of cyclosporins D, E and G revealed by NMR and MD simulations was studied by molecular dynamics simulation. Structures of the molecules were characterised by nuclear
A model solution of the generalized langevin equation: Emergence and breaking of time-scale invariance in single-particle dynamics of liquids expression for the velocity autocorrelation function is in a good agreement with the molecular dynamics
Molecular dynamics study of unfolding of lysozyme in water and its mixtures with dimethyl sulfoxide© 2017 Elsevier Inc. All-atom explicit solvent molecular dynamics was used to study the process
Molecular-dynamic Investigation of Silicon Carbide Fracture Under External Mechanical LoadsIn this study, molecular dynamic simulations of quasi-static compression of silicon carbide
nanorod
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