DIALOG

The Palo Alto (USA) based company DIALOG, providing over 400 databases, is one of the world s most important hosts. The chemist will find a most interesting information environment, consisting of patent files, environmental and business information. DIALOG offers the World Patents Index as well as 

The World Translations Index file, containing a register of already existing translations of specialist literature should always be consulted before costly work is commissioned. 

TI- 4-(2.3-Dihydroxypropoxy)-4 -substituted dibenzoyl methanes, their intermediates, their preparation, and UV absorbents contining them DT- PATENT 

AU- Konno. Masao, Yuasa, Yoshifumi. Kobayashi. Toyohiko CS- Japan. 

SC- CA225016 Benzene. Its Derivatives, and Condensed Benzenoid Compounds  

---

Measure Wall Thickness This window is used for the dialog to calibrate the algorithm aceording formula (3) and for point wise measurements after calibration. The row Ideal indicates the nominal wall thickness used, IQI indicates the wall thickness values used for calibration and the detected optical density. Local can be used for noise reduction and compensation of geometric effects. 

Depth measurement possibility on complex-contour parts (in the corners, grooves etc.) by training the device in the dialog mode on control items with certain depth cracks... 

The ROSDAL (Representation of Organic Structures Description Arranged Linearly) syntax was developed by S. Welford, J. Barnard, and M.F. Lynch in 1985 for the Beilstein Institute. This line notation was intended to transmit structural information between the user and the Beilstein DIALOG system (Beilstein-Ohlme) during database retrieval queries and structure displays. This exchange of structure information by the ROSDAL ASCII character string is very fast. 

ROSDAL is used in the Beilstein-DIALOG system [17] as a data exchange format. The code can represent not only full structures and substructures but also some generic structures. 

Part of the structure editor screen with dialog windows to specify the attachment 1 user-defined generic groups. 

SCISEARCH Institute of Scientific Information, Thomson Scientific science and technology bibho. citations 20mio records 5900 journals ISI Web of Science, DIALOG, ORBIT, DIMDI, Da-taStai, STN CD-ROM, online weekly www.isinet.com http //isi2.isi-knowkdge.-com/portal.cgi... 

Be careful when you use the Orbital Criterion for symmetrical system s. To get correct resnlis, you in u st include all or none of any set of degenerate orbitals in the Cl, n ot jn si some of them. Carrying out an RIIF calculation first and studying the Orbitals dialog box will help you to spot degenerate orbitals and avoid this pitfall. 

HyperChem tjuantum tn ech an ics calcu lation s tn ust start with the number of electrons (N) and how many of them have alpha spins (th e remain in g electron s have beta spin s ). HyperCh em obtain s th is in form ation from the charge an d spin m u Itiplicity th at you specify in th e Sem i-em pirical Op lion s dialog box or. Ab Initio Option s dialog box. is th en computed by coun ting the electron s (valence electrons in sem i-em pirical methods and all electrons in a/ irti/io m ethod) associated with each (assumed neutral) atom and... 

Run a molecular dynamics simulation, Start another simulation with the same molecular system and with Restart off in the Molecular Dynamics dialog box. HyperCheni assigns a new set of velocities at random. ... 

Snapshots at regular time intervals that store atomic coordi-riaies and velocities. You can play back these snapshots to inspect the simulated structures or to average values. Yon specify a Snapshot period in the Molecular Dynamics Snapshots dialog box. 

Tor all restraints, HyperChem uses named selections that contain two, three, or four atoms each. You use Name Selection on the Selectmenn to assign nam es to groups of selected atom s. Th en you can apply named selections as restraints for a calculation in the Restraint Forces dialog box from Restraints on the Setup menu. 

Before run ti in g a molecu lar dyn am ics sim ulatioti with solvent and a m olccular median ics meth od, choose the appropriate dielectric con Stan i. You specify th e type an d value of th c dielectric con slari t in thehorce hield Option s dialog box. ITi e dielectric con star t defines the screen irig effect of solvent molecules on nonbonded (electrostalic) in teraction s. 

You ch oosc Ih c viilucs Lo avcriigc iii Ih e Molten kir Dynamics Averages dialog hox. As you run a molecular dynamics simulaLion, IlyperChem stores data m a CSV lile. This file has the same name as the IIIN file containing the molecular system, plus the extension. fov. If the molecular system is not yet stored in a IIIX file, IlyperChem uses the filename chem.csv. 

Before startiu g a in olecular dyri am ics simulation, L-click on Averages in the Molecular Dynamics Option s dialog box. 

I o sorn c ex ten t you can rn on itor eon stan t tern peratii re sim ula-tion s by th e tern perature (I KMP) an cl its deviation (D TKM P) or by kinetic en ergy (KKIN) an d its deviation (D HKIN). Plot th ese values using the HyperChem Molecular Averages dialog box. 

Example Yon can monitor improper torsion angles to determine wh ich side of a substrate m olecn le faces the active site of a protein. Select three atoms on the substrate molecule and a fourth in the active site. These atom s define an improper torsion angle. Save th is selection as a named selection. Then observe a plot of this improper torsion angle (in the Molecular Dynam ics Results dialog... 

You can restrain atom s dur ing m olecu lar m ecli an ics or quart tu in mceh an ies calculation s, Cli oosiri g restrain ts, via the Restrain t Horces dialog box, applies additional h arm on ie forces which you specify, to in teratorn re distari CCS, an gles, or dihedrals that you have set up as named selections. 

Certain option s are needed to setup lor running qiian turn mechanics calculations in IlyperChem via the corresponding option dialog boxes on the Setup menu. 

Specify the extra (net) charge and the spin multiplicity in the Ab In itio Options dialog box,... 

Sped fy th e extra (n ct) eh arge and spin rn iiltiplicily in the Seni i-etnpirical Options dialog box. 

After you select a method for a semi-empirical calculation (using the Semi-empirical item on the Setup menu l, choose Optionsm the dialog box to set conditions for the calculation. You sec the Semi-empirical Options dialog box. Th e I ollowmg section s explain th esc option s. 

Specify the charge and spin multiplicity in the Semi-empirical Option s dialog box. 

This dialog box also contains the option for specifying that the molecular system ism the first excited singlet stale (Next lowest or the Lowest electronic state. 

IlyperChetn displays the electrostatic potential as a contour plot when you select th e appropriate option in th e Con tour Plot dialog box. Choose the values for the starting contour and the contour increment so that you can observe the minimum (typically about 0.5 for polar organ ic molecules) and so that the zero potential line appears. 

Atom VDWForm at cn try to SigmaKpsilori. rh e I 4 van der Waals interactions are nsnally scaled in OPLS to one-eighth their nominal value (a scale factor of (1.125 in the Porce Field Options dialog bo.x). 

IlyperChem avoids th e discon tin nily an d, in isotropy problem of th e implied cutoff by iin posing a sin oothed spherical cn toff within the implied cutoff. When a system is placed in a periodic box, a switched cnLoITis aiitoinatically added. The default outer radius, where the interaction is completely turned off, is the smallest of 1/2 R., 1/2 R.. and 1/2 R, so that the cutoff avoids discontinuities and is isotropic, fh is cutoff may be turned off or modified in the. Molecular Mechanics Options dialog box after solvation and before calcii lation. ... 

Use Restraints in the Setup menu to bring up the Restraint Forces dialog box... 

I lic 3-alorn and 4-atoni rcstrairiis behave just like those for two atoms, except tliat the dialog hox requests an angle rather than a distance and the accompanying request for a force constant requires either a bending force constant (3-atorn case) or a torsional force con Stan t (4-atorn case). 

---