Visual cavity analysis in molecular simulations

نویسندگان
چکیده

برای دانلود رایگان 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

Synthesis novel bis-Coumarin derivatives as potential acetylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study

Alzheimer's disease is an irreversible and progressive brain disorder that slowly destroys memory and thinking skills and ultimately the ability to do the simplest things and can lead to death. Cholinesterases (ChEs) play an important role in controlling cholinergic transmission, and subsequently, by inhibiting CHEs, acetylcholine levels in the brain are elevated. Coumarins have been shown to e...

متن کامل

The free-volume structure of a polymer melt, poly(vinyl methylether) from molecular dynamics simulations and cavity analysis.

In this work we analyze and compare the free volume of a polymer system poly(vinyl methylether) (PVME) at 300 K obtained by the two direct but different approaches: Positron annihilation lifetime spectroscopy (PALS) and computer simulations. The free volume is calculated from the simulated cells of PVME by means of numerical methods based on grid scanning and probing the structure with a probe ...

متن کامل

Cavity Flow Control Simulations and Experiments

Feedback control is used to suppress oscillations in the subsonic flow past a rectangular cavity. A heuristic feedback law is introduced into 2D direct numerical simulations, using zero-net-mass forcing at the leading edge of the cavity and a pressure sensor at the wall, and the oscillations are reduced by −13dB. Reduced-order models are obtained from fullorder direct numerical simulations, and...

متن کامل

Molecular simulations

Graphics packages are great for visualizing biological molecules, but they don’t tell you much about how they change when they’re in action. To see the behaviour of molecules, you need molecular simulations. Molecular dynamics uses detailed physical models to produce a movie of the molecule in motion. A newcomer to simulation methodology might need an online lesson such as that provided at the ...

متن کامل

Cavity Waters Govern Insulin Association and Release: Inferences from Experimental Data and Molecular Dynamics Simulations

While a monomer of the ubiquitous hormone insulin is the biologically active form in the human body, its hexameric assembly acts as an efficient storage unit. However, the role of water molecules in the structure, stability and dynamics of the insulin hexamer is poorly understood. Here we combine experimental data with molecular dynamics simulations to investigate the shape, structure and stabi...

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: BMC Bioinformatics

سال: 2013

ISSN: 1471-2105

DOI: 10.1186/1471-2105-14-s19-s4