Results 251 to 260 of about 11,616,863 (296)
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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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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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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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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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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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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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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 and Molecular Graphics of Sorbates in Molecular Sieves
1993This contribution demonstrates the usefulness of molecular graphics, molecular mechanics, and molecular dynamics in the study of the structural, thermodynamic, and transport properties of different sorbates within various molecular sieves. Five significant applications to zeolite chemistry are reviewed.
Vercauteren, Daniel +5 more
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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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