Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Computer software HyperChem

The molecular descriptors obtained by computation of molecular mechanics and quantum chemical methods are used to describe the molecular structures of A -(3-Oxo-3,4-dihydro-2//-benzo[l,4]oxazine-6-carbonyl) guanidines. The three-dimensional structures of the molecules are optimized with the software Hyperchem. Prior to the semi-empirical quantum chemical computation, all structures of the compounds are submitted to MM+ computation of molecular mechanics for energy optimization. The structural descriptors are obtained via the computation of semi-empirical method PM3. The computations are carried out at restricted Hartree-Fock level without configuration interaction. [Pg.202]

HyperChem should not he viewed as a black box that computes on ly wb at its design ers th ougb L correct, tthasan open architecture that makes it possible to customize it many ways. As far as is possible, the parameters of molecular mechanics and semi-empir-ieal calculations are in the user s baruis. As the tech n ic ues of software engineering advance and onr expertise in building new... [Pg.157]

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. [Pg.158]

There are many computational chemistry software packages available that enable students to make and study the properties of molecules, by quantum mechanics and molecular mechanics methods. These include Gaussian, HyperChem, Spartan, and Biosym. The first four homework problems assume that the student has one of... [Pg.148]

Computational chemistry is essential in a modem physical chemistry course. One approach would be to use laboratory time to have students work through a number of exercises accompanied by elaboration of the concepts in lecture or pre-laboratory discussions. Each of die major computational chemistry software packages come with workbooks or tutorials for learning the software. For example, students can learn by completing exercises in the Spartan tutorials (57). Similar approaches can be taken when using Gaussian (38) and Hyperchem (39) tutorial or exercise collections. [Pg.190]

Hypercube s HyperChem is the best-known computational chemistry software package developed in Canada and marketed worldwide. Hypercube, Inc., the brainchild of Neil Ostlund, was incorporated in February 1985. The company has a headquarters in Waterloo, Ontario, adjacent to the University of Waterloo, but moved most of its operations to Gainesville, Florida, in 1997. [Pg.276]

Pocket HyperChem 1.1 is the first chemistry software to run on Windows CE based devices. This product provides the basic molecular modeling and computational chemistry functionality of HyperChem on a portable Palmtop PC platform, allowing the user to work in environments beyond those possible with desktop PC s or notebook computers. [Pg.150]

Froimowitz, M. (1993). HyperChem A Software Package for Computational Chemistry and Molecular Modeling. Biotechniques 14 1010. [Pg.404]

This computer-generated image of an octane molecule shows that its eight carbon atoms (blue) form a continuous chain and have a total of 18 hydrogen atoms (white) attached. (Image from HyperChem software,... [Pg.530]

Modeling calculations of electronic and molecular parameters and thermodynamic functions of 1-aminopropyltriethoxysilane (II), 2-aminopropyltriethoxysilane (III), and 3-aminopropyltriethoxy-silane (la), which had a different position of the N atom in respect to Si, were performed by computer chemistry methods (Gaussian 98, HyperChem 6.0 software). [Pg.642]

The quantum mechanical calculations are carried out on a Pentium desktop computer with commercial software. The HYPERCHEM input files (H1N) for the various species contain charge densities and a complete description of the geometric and energy properties of the neutral molecule and anion. These compact files are an efficient way to store and communicate this information [1],... [Pg.141]

There are many different pieces of code available for molecular mechanics, ranging from the simple, such as MM2, to the elaborate, such as Cerius S YBYL, Spartan, and HyperChem. The code chosen for a particular model of catalytic processes depends on two factors (1) the complexity of the system that is to be studied, and (2) the amount of computer expertise available. Complicated structures, such as surfaces and zeolites, generally require specialized software packages for their visualization typically workers use commercial code with perhaps minor modifications. Simpler systems, such as modeling vanadium oxo species, are amenable to study using simpler codes, such as MM2, that are customized to suit the specific needs of the research group. It should be noted that the various available packages employ different force assumptions and some force fields are more suitable to one kind of application than to another (see Chapter 2). [Pg.239]

Even the most sophisticated and advanced methods (Schwede and Peitsch 2008) need tools to perform practical computations. Both computer codes and hardware are required. The majority of papers published in this field utilized public domain codes to obtain data on protein dynamics. There are of coiu e munerous advanced and elaborate commercial packages, such as Discovery Studio (Accehys), HyperChem, Yassara, Desmond/Maestro (Schroedinger Inc.), popular in industry and certain research environments, but it seems that routine academic work is based on freely available software. [Pg.1137]

A number of software packages to perform real-time computational experiments are available. Programs such as HYPERCHEM or UNICHEM, as used in the lectures introduced above (see Tables 1 and 2), are very useful to illustrate CC lectures in real time. Whereas HYPERCHEM is used to illukrate MM, MD (Figure 2), and semiempirical methods, UNICHEM is employed to provide practical examples of problem solving using ab initio computation. [Pg.2964]


See other pages where Computer software HyperChem is mentioned: [Pg.411]    [Pg.153]    [Pg.207]    [Pg.158]    [Pg.462]    [Pg.164]    [Pg.678]    [Pg.180]    [Pg.396]    [Pg.277]    [Pg.8]    [Pg.150]    [Pg.236]    [Pg.329]    [Pg.349]    [Pg.44]    [Pg.545]    [Pg.153]    [Pg.154]    [Pg.154]    [Pg.215]    [Pg.216]    [Pg.353]    [Pg.646]    [Pg.482]    [Pg.642]    [Pg.2963]    [Pg.2966]    [Pg.1579]   
See also in sourсe #XX -- [ Pg.130 , Pg.136 , Pg.145 ]




SEARCH



HyperChem

© 2024 chempedia.info