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Browsing by Subject "molecular dynamics"
Now showing items 1-6 of 6
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(Journal of Immunology Research, 2015)
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(ACS Applied Bio Materials, 2022)Fluoride nanoparticles (NPs) are materials utilized in the biomedical field for applications including imaging of the brain. Their interactions with biological systems and molecules are being investigated, but the mechanism ...
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(Nazarbayev University, 2014)Recent progress in modeling of protein folding in Dr. Shaw laboratory has been achieved only after some improvements of potentials of covalent forces, taken from the standard AMBER force field; and still, the force field ...
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(Nazarbayev University, 2013)The objective of this research is to develop and test new polarizable atomic force fields (FFs) for “in-vacuum” and “in-water” non-bonded interactions based on AMBER ff99SB-ILDN force fields, improved by inclusion of new ...
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(International Journal of Heat and Mass Transfer, 2021)In this study, we perform non-equilibrium molecular dynamics simulations to investigate phonon heat transport in a two-dimensional superlattice with equal-sized domains of graphene and phagraphene. Ef fects on conductivity ...
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(Matem. Mod., 1993)Molecular dynamics model of calculation of the growth and evaporation rate constants of dusters is proposed. Calculations for small clusters are carried out. On the basis of the chemical mechanism the characteristic time ...
Now showing items 1-6 of 6
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