Materials Studio

CASTEP is a DFT program code distributed inside the Materials Studio package version 2.2.1 2002 Accerys Inc., San Diego-... 

Membrane-Interaction (MI)-QSAR approach developed by Iyer et al. was used to develop predictive models of some organic compounds through BBB, and to simulate the interaction of a solute with the phospholipide-rich regions of cellular membranes surrounded by a layer of water. Molecular dynamics simulations were used to determine the explicit interaction of each test compound with the DMPC-water model (a model of dimyristoylphosphatidylcholine membrane monolayer, constructed using the software Material Studio according to the work done by van der Ploeg and Berendsen). Six MI-QSAR equations were constructed (Eqs. 74-79) ... 

Materials Studio Module Reflex, Accehys Inc., 9685 Scranton Road, San Diego, CA 92121-3752, USA, 2002. 

Various structures involving the Re octahedral framework were examined by DFT structural ophmizahon. All ah initio calculations were performed using a commercially available density funchonal code (Material Studio Dmol3 ver3.0, Accelrys, US A), where exchange-correlation interaction was treated by the Perdew-... 

Cerius2 Users Guide and Materials Studio 2.1.5 Users Guide for CASTEP, MSI and Accelrys Inc., 2000-2002. 

A natural starting point for a theoretical study is to investigate the chemical decomposition at the molecular scale. Classical molecular dynamics simulations in Cerius2 (Materials Studio) modeling environment were carried out to calculate dynamics trajectory for one isolated molecule. Searching for the... 

Materials Studio is a software environment that brings together the world s most advanced materials simulation and informatics technology. It is a product of Accelrys Inc. 

Fig. 2 Three-dimensional macromolecular slruclure of hb-P66 simulated by Materials Studio program. Inset Chemical structure of hb-P66 (upperpanel) and simplified illustration of the two-dimensional geometric structure of hb-P66 (lower panel)...

The structures were fully optimized by semi-empirical quantum calculation with VAMP program of Material Studio package (Accelrys Co.). PM3 Hamiltonian was used in the calculations. 

Materials Studio 4.0., Accelrys Software, Inc., San Diego (licensed to Nicolae Hurduc)... 

Plane wave methods have long been the preferred approach to solid state calculations for physicists and much of the literature in this field is written for physicists. However it is now becoming popular among the chemical community with plane wave methods included for example in the graphics-led solid state modelling package Materials Studio and so I have included brief descriptions of the various approaches here. A clear and comprehensive textbook in this area is that by Martin. " ... 

The X-ray structures of quartz and calcite were obtained from the FIZ Karlsruhe ICSD database [76]. The chosen model structures were constructed in MATERIALS STUDIO [77] under periodic boundary conditions and were then energy-minimized using the program DISCOVER with COMPASS force field until a maximum derivative better than 0.01 kcal mor A was achieved. 

Fa. Accelrys, Materials Studio with DISCOVER 3.01 and COMPASS - force field version 3.0. 

Materials Studio suite of crystallographic programs, Accelrys Inc., San Diego, CA, http //www.accelrys.com/. 

Rietveld refinement programs are included in software products sold by Broker (http //vmw.bruker-axs.com/production/indexnn.htm), Philips (http //wvm-us.analytical. philips.com/products/xrd/), Rigaku/USA (http //vmw.RigakuMSC.com/xrd/index.shtinl), STOE Cie, Gmbh (http //vmw.stoe.com/products/index.htm). Reflex or Reflex+ modules in Materials Studio or Cerius2 suites from Accelrys Inc. (vmw.accelrys.com). Jade and jPOWD from MDI, Materials Data Inc. (vmw.materialsdata.com) and others. 

Study of intermolecular interactions in molecular imprinting in complex monomeric systems using Cerius version 410 and Materials Studio... 

Materials Studio A software for modeling and simulation of crystal structure, polymer properties, and structure-activity relationships (http //www.accelrys.com/products/mstudio)... 

X-CELL. This is a commereial program within the Materials Studio suite from Aeeelrys. It performs an exhaustive seareh via the sueeessive diehotomy approaeh, like the paekage DICVOL, eombined with (a) a seareh for the zero-point shift of the diffraetion pattern (b) impurity toleranee levels (user defined), speeifying how many unindexed diffraetion peaks are tolerated. 

Density functional calculations with the GGA-PBE [46] functional were performed with Materials Studio Dmol3 from Accelrys. The basis sets were DND and effective core potentials (DND is as accurate as 6-31G ) [18]. A transition state (TS) between... 

In order to obtain a better understanding of the catalytic system, the reaction was also studied through molecular modeling using Materials Studio, a program provided by Accelrys Inc. for calculating the physical data. These calculations support the experimental results. 

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