„Molecular dynamics“
Suchergebnisse
1.000+ Treffer
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Lanthanoids (III) and actinoids (III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations
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Compressive deformation mechanism of equiatomic nickel copper alloy with faceted grain boundary: molecular dynamics simulations
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Kidnapping dynamics: a Lotka–Volterra approach with fractional order modeling
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Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement
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Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor
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Does confinement alter the ionization energy and electron affinity of atoms?
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Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculations
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Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculations
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Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of water
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Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulation
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Characterizing the impact of surfactant structure on interfacial tension: a molecular dynamics study
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The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study
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A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water
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Combination of anti-hypertensive drugs: a molecular dynamics simulation study
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Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations
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Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation
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Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies
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Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery
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Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations
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Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in the blocks’ glass transition temperatures