Results 211 to 220 of about 1,931,218 (266)
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Chemical Society Reviews, 2005
Although the structure of almost any molecule can now be obtained by ab initio calculations chemists still look for simple answers to the question "What determines the geometry of a given molecule?" For this purpose they make use of various models such as the VSEPR model and qualitative quantum mechanical models such as those based on the valence bond ...
Ronald J, Gillespie, Edward A, Robinson
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Although the structure of almost any molecule can now be obtained by ab initio calculations chemists still look for simple answers to the question "What determines the geometry of a given molecule?" For this purpose they make use of various models such as the VSEPR model and qualitative quantum mechanical models such as those based on the valence bond ...
Ronald J, Gillespie, Edward A, Robinson
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Cheminformatics and molecular modeling
Cheminformatics, 2004AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Paul Verwer, Frank J. J. Leusen
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International Journal of Foundations of Computer Science, 2006
This paper shows how to perform model checking, a technique for automatic program verification, by a DNA algorithm. Our method depends on two ideas. First, Kripke structures can be compactly represented in a DNA substrate, coding each state and each edge by a strand of DNA.
E. Allen Emerson +2 more
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This paper shows how to perform model checking, a technique for automatic program verification, by a DNA algorithm. Our method depends on two ideas. First, Kripke structures can be compactly represented in a DNA substrate, coding each state and each edge by a strand of DNA.
E. Allen Emerson +2 more
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Molecular Modeling of Glycosyltransferases
2006Glycosyltransferases, the enzymes that build oligosaccharides and glycoconjugates, have received much interest in recent years owing to their biological functions and their potential uses in biotechnology. The analysis of the wealth of sequences that are now available in databases allowed the classification in different families characterized by ...
Imberty, A. +3 more
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Current Opinion in Chemical Biology, 1997
The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
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The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
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Molecular modeling of phytochrome
Journal of Theoretical Biology, 1991Molecular models of phytochrome were generated to gain insight into structure-function relationships of this important, tetrapyrrole-containing plant protein. Molecular dynamics simulation of a 51-amino acid segment surrounding the chromophore attachment site in oat phytochrome (Cys-321) generated a folded structure.
J L, Gabriel, J K, Hoober
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2012
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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Astrophysics and Space Science, 1995
In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
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In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
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Molecular Modeling of the Cytoskeleton
2008Molecular modeling techniques have truly come of age in recent decades, and here we cover several of the most commonly used techniques, namely molecular dynamics, Brownian dynamics, and molecular docking. In each case, we explain the physical basis and limitations of the various techniques and then illustrate their application to various problems ...
Xiange, Zheng, David, Sept
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The character of molecular modeling
Journal of Computer-Aided Molecular Design, 2011In asking what progress might occur in molecular modeling in the next 25 years it is worth asking what progress has been made in the last twenty-five. In doing so it is hard to be optimistic for the future of the field unless a greater commitment is made to basic science.
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