منابع مشابه
Molecular 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 کاملMolecular Dynamics Simulations
Special-purpose parallel machines that are plugged into a workstation to accelerate molecular dynamics (MD) simulations are attracting a considerable amount of interest. These machines comprise scalable homogeneous multiprocessors for calculating nonbonded forces (Coulombic and van der Waals forces), which consume more than 99% of the central processing unit (CPU) time in standard MD simulation...
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...
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ژورنال
عنوان ژورنال: Current Biology
سال: 1997
ISSN: 0960-9822
DOI: 10.1016/s0960-9822(06)00269-7