Calculating Membrane Area Compressibility from MD Simulations: a Novel Computational Framework

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

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 کامل

Coarse-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 کامل

Conditional Computational Entropy, or Toward Separating Pseudoentropy from Compressibility

We study conditional computational entropy: the amount of randomness a distribution appears to have to a computationally bounded observer who is given some correlated information. By considering conditional versions of HILL entropy (based on indistinguishability from truly random distributions) and Yao entropy (based on incompressibility), we obtain: – a separation between conditional HILL and ...

متن کامل

A Computational Framework for Boundary-Value Problem Based Simulations

A framework is presented for step-by-step implementation of weighted-residual methods (MWR) for simulations that require the solution of boundary-value problems. A set of Matlab-based functions of the computationally common MWR solution steps has been developed and is used in the application of eigenfunction expansion, collocation, and Galerkin-projection discretizations of time-dependent, dist...

متن کامل

Surface tensions in NaCl-water-air systems from MD simulations.

Surface tensions for liquid-vapor (lv), solid-liquid (sl), and solid-vapor (sv) interfaces are calculated from molecular dynamics simulations of the NaCl-water-air system. Three distinct calculation techniques based on thermodynamic properties are used to describe the multicomponent mixtures. Simulations of each bulk phase (including a liquid saturated solution) and various interfaces are carri...

متن کامل

ذخیره 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: 2017

ISSN: 0006-3495

DOI: 10.1016/j.bpj.2016.11.2507