Results 191 to 200 of about 26,891,998 (226)
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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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MolGPT: Molecular Generation Using a Transformer-Decoder Model
Journal of Chemical Information and Modeling, 2021Application of deep learning techniques for de novo generation of molecules, termed as inverse molecular design, has been gaining enormous traction in drug design.
Viraj Bagal +3 more
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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 ...
E.A. Robinson, Ronald J. Gillespie
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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 ...
E.A. Robinson, Ronald J. Gillespie
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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.
Luigi Delle Site, Matej Praprotnik
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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.
Luigi Delle Site, Matej Praprotnik
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Molecular modelling and molecular dynamics of CFTR
Cellular and Molecular Life Sciences, 2016The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Brice Hoffmann +3 more
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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 ...
David Sept, Xiange Zheng
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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 [PDF]
, 1993 This 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.
J. A. Horsley +5 more
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