Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations
نویسندگان
چکیده
منابع مشابه
Excess electron solvation in an imidazolium-based room-temperature ionic liquid revealed by ab initio molecular dynamics simulations.
We present the first approach to the excess electron solvation in a novel medium, room-temperature ionic liquid, using ab initio molecular dynamics simulation techniques in this work. Results indicate that an excess electron can be solvated in the [dmim](+)Cl(-) IL as long-lived delocalized states and two short-lifetime localized states, one a single-cation-residence parasitical type and the ot...
متن کاملMolecular dynamics computer simulations of solvation in hydrogen bonded systems
This review first discusses briefly some of he various models used in large scale computer simulations of water and aqueous systems. The radial pair distribution functions describing the structures of the hydration shells of divalent ions, as determined from MD simulations of 1.lm solutions of the chloride salts, are then presented. The ion-water potentials for these studies were determined by ...
متن کاملThe Structure of Neuronal Calcium Sensor-1 in Solution Revealed by Molecular Dynamics Simulations
Neuronal calcium sensor-1 (NCS-1) is a protein able to trigger signal transduction processes by binding a large number of substrates and re-shaping its structure depending on the environmental conditions. The X-ray crystal structure of the unmyristoilated NCS-1 shows a large solvent-exposed hydrophobic crevice (HC); this HC is partially occupied by the C-terminal tail and thus elusive to the su...
متن کاملAb initio molecular dynamics simulations of Aluminum solvation
The solvation of Al3+ and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate Al(H2O) 3+ 6 ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of Al(H2O) 3+ 6 was...
متن کاملLeukocyte integrin αLβ2 transmembrane association dynamics revealed by coarse-grained molecular dynamics simulations.
Integrins are transmembrane (TM) proteins that mediate bidirectional mechanical signaling between the extracellular matrix and the cellular cytoskeletal network. Each integrin molecule consists of non-covalently associated α- and β-subunits, with each subunit consisting of a large ectodomain, a single-pass TM helix, and a short cytoplasmic tail. Previously we found evidence for a polar interact...
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: Journal of the American Chemical Society
سال: 2019
ISSN: 0002-7863,1520-5126
DOI: 10.1021/jacs.8b13613