Molecular dynamics simulations: advances and applications
نویسندگان
چکیده
منابع مشابه
Molecular dynamics simulations: advances and applications
Molecular dynamics simulations have evolved into a mature technique that can be used effectively to understand macromolecular structure-to-function relationships. Present simulation times are close to biologically relevant ones. Information gathered about the dynamic properties of macromolecules is rich enough to shift the usual paradigm of structural bioinformatics from studying single structu...
متن کاملSynthesis 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 کاملMolecular dynamics simulations.
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible. Simulations aid our understanding of biochemical processe...
متن کاملMolecular dynamics simulations
Large biological molecules are frequently represented by a single three-dimensional structure, but in reality, under physiological conditions, they are dynamic entities in constant motion. One important theoretical technique for analyzing both motions and energetics and the roles they play in macromolecular structure and function is a form of simulation termed molecular dynamics. The field of o...
متن کاملMolecular Dynamics Simulations
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T , pressure p) in runs carried out in the microcanonical (NV...
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: Advances and Applications in Bioinformatics and Chemistry
سال: 2015
ISSN: 1178-6949
DOI: 10.2147/aabc.s70333