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The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 ) as well as a micelle of polysorbate 80 in water have been investigated by molecular dynamics simulation. In i
The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 ) as well as a micelle of polysorbate 80 in water have been investigated by molecular dynamics simulation. In i
Externí odkaz:
http://hdl.handle.net/10454/4751
PURPOSE: To explore the use of crystal inter-planar d-spacings and slip-plane interaction energies for predicting and characterising mechanical properties of crystalline solids. METHODS: Potential relationships were evaluated between mechanical prope
Externí odkaz:
http://hdl.handle.net/10454/6184
Autor:
Anwar, Jamshed, Zahn, D.
Exploring nucleation processes by molecular simulation can provide a mechanistic understanding at the atomic level and also enables kinetic and thermodynamic quantities to be estimated. However, whilst the potential for modeling crystal nucleation an
Externí odkaz:
http://hdl.handle.net/10454/4759
Two force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms
Externí odkaz:
http://hdl.handle.net/10454/4752
We report a numerical calculation of the melting point of NaCl. The solid-liquid transition was located by determining the point where the chemical potentials of the solid and liquid phases intersect. To compute these chemical potentials, we made use
Externí odkaz:
http://hdl.handle.net/10454/3975
The growth of crystals of a-resorcinol from the vapor phase is asymmetric along the polar axis. By means of molecular-dynamics simulations, the slower growth at the (011) polar surface is traced back to conformational change of the molecule and to su
Externí odkaz:
http://hdl.handle.net/10454/3176
There is considerable interest, both fundamental and technological, in understanding how additives and impurities influence crystal nucleation, and in the modulation of nucleation in a predictable way by using designer additives. An appropriate addit
Externí odkaz:
http://hdl.handle.net/10454/4758
Autor:
Anwar, Jamshed, Gurtovenko, Andrey A.
To gain a better understanding of how ethanol affects biological membranes, we have performed a series of atomic-scale molecular dynamics simulations of phospholipid membranes in aqueous solution with ethanol, whose concentration was varied from 2.5
Externí odkaz:
http://hdl.handle.net/10454/4756
Two force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms
Externí odkaz:
http://hdl.handle.net/10454/4625