Wyniki wyszukiwania - BazTech

1

Hybrid-parallel formulation of fundamental quantum-chemical algorithms

Mazur G., Makowski M., Kuna D.

Computer Science

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2011

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Vol. 12

163-168

EN

Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Moller-Plesset second-level perturbation theory are described. Their efficiency with respect to the serial and MPI-based parallel implementations are measured and briefly analyzed. It is shown that while hybrid parallelization provide increased efficiency in all cases, the magnitude of the effect strongly depends on the features of the particular algorithm.

PL

Przedstawiono hybrydowo zrównoleglone warianty metod Hartreego-Focka, Kohna-Shama i rachunku zaburzeń Mollera-Plesseta drugiego rzędu. Porównano ich wydajność względem implementacji szeregowej i implementacji zrównoleglonej za pomocą mechanizmu przekazywania komunikatów (MPI). Pokazano, że hybrydowe zrównoleglenie zapewnia zwiększoną wydajność we wszystkich analizowanych przypadkach, przy czym wielkość uzyskanego przyspieszenia silnie zależy od cech danego algorytmu.

2

Applications of quantum mechanics simulations in catalysis and fuel processing.

Reynolds N.

Prace Naukowe Instytutu Chemii i Technologii Nafty i Węgla Politechniki Wrocławskiej. Konferencje

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2002

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Vol. 10, nr 57

115-118

EN

Advances in computational methods and computer hardware allow the application of molecular modeling and quantum mechanics simulations methods for the study of catalysis and fuel processing. Studies of atomistic models, including periodic boundary conditions, can be performed for the study of heterogeneous and homogeneous catalysis. Through these simulation methods, the energetics and mechanisms involved in chemical reactions can be elucidated. The effect of changes in surface structure on the reactivity can be directly seen, providing molecular level insight into reaction mechanisms. Examples of the use of two types of density functional theory methods for the study of catalytic reactions will be discussed.

3

Fine print in isotope effects: the glucose anomeric equilibrium and binding of glucose to human brain hexokinase

Lewis B. E., Schramm V. L.

Nukleonika

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2002

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Vol. 47,suppl.1

3-7

EN

Binding isotope effects are a sensitive measure of changes in molecular vibrational character that occur during ligand- receptor binding. In this study, we have measured isotope effects on the binding of glucose to human brain hexokinase using the ultrafiltration method, with the following results: 0.991š0.001, 0.908š0.003, 1.010š0.001, 0.974š0.002, 1.022š0.002 for [14C]-glucose mixed with [1-3H]-, [2-3H]-, [3-3H]-, [5-3H]-, [6,6-3H2]-glucose, respectively. Comparing the observed data with isotope effects on the anomeric equilibrium in glucose reported previously [3] proves the existence of binding isotope effects in this system. Preliminary computational results are presented to explain the observed binding isotope effects in terms of hydrogen bond patterns and molecular crowding found in the binary complex of sugar and enzyme.

4

EnviData - A Simple Enviromental Data Collection and Visualization Computer Program.

Szymański T., Chmarzyński A., Buszewski B.

Chemia i Inżynieria Ekologiczna

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1999

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Vol. 6, nr 11

1131-1137

EN

The authors are convinced that program presented in this paper is - in a very restricted range - a good alternative for sophisticated software available on the market. Besids the main its purpose - collection and visualization of environmental data in any kind of monitoring systems - program is a good source of information concerning the most common soil, water and air parameters using to describe pollution of media thus it can be used as an educational tool for environmental sciences.

PL

Autorzy są przekonani, że prezentowany w niniejszej publikacji program jest - w pewnym zakresie zastosowań - dobrą alternatywą dla dostępnych na rynku zaawansowanych narzędzi do obróbki danych analitycznych. Poza głónym zadaniem tj. zbieraniem i wizualizacją danych środowiskowych z różnego rodzaju systemów monitorujących, program jest źródłem informacji dotyczących podstawowych parametrów wody, gleby i powietrza używanych do opisu stopnia ich zanieczyszczenia. Może on więc być wykorzystywany jako narzędzie dydaktyczne w naukach środowiskowych.

5

Some problems of chemical reactions retrieval systems

Hippe Z. S.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

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1998

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Vol. 2, No 1

155-165

EN

The paper briefly discusses some organisational questions of distribution of chemical information over the computer network, emphasizing various tools available for chemical sciences, mainly: chemical reaction retrieval systems, systems for computer-assisted molecular modelling, then for computational chemistry, biocomputing, and information about human genes. From the above mentioned problems, the chemical reaction retrieval systems, like ORAC, REACCS, and SYNLIB are covered in detail. Additionally, the latest philosophy of searching reaction databases, represented by a family of tools from InfoChem GmbH (ChemReact41, CD-ROM-with over 2.5 min of reactions-and STS), are critically reviewed.