Solids Docking

The Monte Carlo calculations were performed by means of BIOSYMs Solids Docking program and the DISCOVER molecular mechanics calculations. The procedure starts with a high temperature molecular dynamics simulation of the guest molecule in vacuo. 

Various high-hardness rubber goods footwear, solid tires, industrial goods, dock fenders, sporting goods, sundries... 

Rocket engines arc also used for maneuvers in space. Some operations, such as a onetime transfer of a satellite from lower to higher orbit, could be performed by a solid-propellant engine. Yet many complex maneuvers, such as rendezvous and docking with another spacecraft, require multiple engine firings and variable power impulses. Hence modern spacecraft are equipped with an assortment of attitude control engines that usually use liquid storable propellant. 

Structural properties of both AFA-PLN and WT-PLN bound to SER-CAla after reconstitution in a functional lipid bilayer environment were examined by 13C solid-state NMR.241 Chemical-shift assignments in all domains of AFA-PLN provide direct evidence for the presence of two terminal ot-helices connected by a linker region of reduced structural order that differs from previous findings on free PLN. A combination of the spectroscopic data with biophysical and biochemical data using flexible protein-protein docking simulations provides a structural basis for understanding the interaction between PLN and SERCala.244 Using a... 

Abstract You can calculate molecular geometries, rates and equilibria, spectra, and other physical properties. The tools of computational chemistry are molecular mechanics, ab initio, semiempirical and density functional methods, and molecular dynamics. Computational chemistry is widely used in the pharmaceutical industry to explore the interactions of potential drugs with biomolecules, for example by docking a candidate drug into the active site of an enzyme. It is also used to investigate the properties of solids (e.g. plastics) in materials science. It does not replace experiment, which remains the final arbiter of truth about Nature. 

Fig. 4 A molecular model of the dopamine D2 receptor with a ligand docked in the binding site. The model of the D2 receptor transmembrane helices was constructed from the coordinates of the bacteriorhodopsin structure derived from two-dimensional electron diffraction experiments and is consistent with the projection structure for rhodopsin. The transmembrane helices are represented by a solid ribbon and the drug, apomorphine, is a space filling representation. The top view looking down the helical axis of the receptor clearly delineates the seven transmembrane helices that are the key structural motif for the GPCR superfamily. Some of the helices are inclined relative to the perpendicular to the membrane plane. The bottom view is in the plane of the membrane with the extracellular space at the top of the figure. (Adapted from Ref.t f)...

Shorelines consisting of man-made solid structures include retaining walls, harbour walls, breakwaters, ramps, and docks and are generally made of rocks,... 

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