Understanding Membrane Transport Processes using ENM and MD Simulations
نویسندگان
چکیده
منابع مشابه
MD simulations of spontaneous membrane protein/detergent micelle formation.
The in vitro study of membrane proteins for the purpose of physicochemical analysis or structure determination often relies upon successful reconstitution into detergent micelles. Moreover, a number of biological processes such as membrane protein folding and transport rely on lipid interactions which may resemble the micellar environment. Little is known about the structures of these micelles ...
متن کاملCoarse-grained MD simulations of membrane protein-bilayer self-assembly.
Complete determination of a membrane protein structure requires knowledge of the protein position within the lipid bilayer. As the number of determined structures of membrane proteins increases so does the need for computational methods which predict their position in the lipid bilayer. Here we present a coarse-grained molecular dynamics approach to lipid bilayer self-assembly around membrane p...
متن کاملUnderstanding intracellular transport processes pertinent to synthetic gene delivery via stochastic simulations and sensitivity analyses.
A major challenge in synthetic gene delivery is to quantitatively predict the optimal design of polymer-based gene carriers (polyplexes). Here, we report a consistent, integrated, and fundamentally grounded computational methodology to address this challenge. This is achieved by accurately representing the spatio-temporal dynamics of intracellular structures and by describing the interactions b...
متن کاملSimulations of transport in one dimension
Advection-dispersion equation is solved in numerically by using combinations of differential quadrature method (DQM) and various time integration techniques covering some explicit or implicit single and multi step methods. Two different initial boundary value problems modeling conservative and nonconservative transports of some substance represented by initial data are chosen as test problems. ...
متن کاملEncapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2019
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2018.11.1890