Results 161 to 170 of about 551,409 (217)
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Molecular modelling of entanglement
Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 2003The modelling of molecular entanglement in polymeric materials is an old problem, and has evolved gradually over the last 60 years, with two key approaches: the network model of Green & Tobolsky, and the tube model of Edwards and de Gennes. We will show that these models can be merged together in a straightforward manner.
Masao, Doi, Jun-ichi, Takimoto
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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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MMM – The molecular model of memory
Journal of Theoretical Biology, 2022Identifying mechanisms underlying neurons ability to process information including acquisition, storage, and retrieval plays an important role in the understanding of the different types of memory, pathogenesis of many neurological diseases affecting memory and therapeutic target discovery.
Zeltser, Gregory +2 more
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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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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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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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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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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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