Relevant bibliographies by topics / Molecular design

Academic literature on the topic 'Molecular design'

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Published: 4 June 2021
Last updated: 14 September 2024

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Journal articles on the topic "Molecular design"

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EVANS, K. E., M. A. NKANSAH, I. J. HUTCHINSON, and S. C. ROGERS. "Molecular network design." Nature 353, no. 6340 (September 1991): 124. http://dx.doi.org/10.1038/353124a0.

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Bubnov, Yu N. "Allylboranes - molecular design." Pure and Applied Chemistry 59, no. 7 (January 1, 1987): 895–906. http://dx.doi.org/10.1351/pac198759070895.

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Olsson, Ing-Marie, Johan Gottfries, and Svante Wold. "D-optimal onion designs in statistical molecular design." Chemometrics and Intelligent Laboratory Systems 73, no. 1 (September 2004): 37–46. http://dx.doi.org/10.1016/j.chemolab.2004.04.001.

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Carter, F. L. "Molecular design of molecular electronic devices." Kobunshi 34, no. 4 (1985): 286–90. http://dx.doi.org/10.1295/kobunshi.34.286.

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Reynolds, Fred, and Kimberly A. Kelly. "Techniques for Molecular Imaging Probe Design." Molecular Imaging 10, no. 6 (November 1, 2011): 7290.2011.00003. http://dx.doi.org/10.2310/7290.2011.00003.

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Molecular imaging allows clinicians to visualize disease-specific molecules, thereby providing relevant information in the diagnosis and treatment of patients. With advances in genomics and proteomics and underlying mechanisms of disease pathology, the number of targets identified has significantly outpaced the number of developed molecular imaging probes. There has been a concerted effort to bridge this gap with multidisciplinary efforts in chemistry, proteomics, physics, material science, and biology—all essential to progress in molecular imaging probe development. In this review, we discuss target selection, screening techniques, and probe optimization with the aim of developing clinically relevant molecularly targeted imaging agents.
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Ikada, Yoshito. "Molecular design of DDS." Drug Delivery System 6, no. 3 (1991): 151–58. http://dx.doi.org/10.2745/dds.6.151.

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Yoshinari, Koichi, Makoto Miyagishi, and Kazunari Taira. "Molecular design of siRNA." Drug Delivery System 19, no. 4 (2004): 348–55. http://dx.doi.org/10.2745/dds.19.348.

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Clark, Robert, and Philippa Wolohan. "Molecular Design and Bioavailability." Current Topics in Medicinal Chemistry 3, no. 11 (July 1, 2003): 1269–88. http://dx.doi.org/10.2174/1568026033451952.

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Tiekink, Edward R. T. "Molecular crystals by design?" Chem. Commun. 50, no. 76 (2014): 11079–82. http://dx.doi.org/10.1039/c4cc04972a.

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In this Viewpoint, the impact of the paper published by Gautam R. Desiraju and Angelo Gavezzotti (J. Chem. Soc., Chem. Commun., 1989, 621) upon the development of Crystal Engineering, now recognised a key discipline in contemporary chemical/pharmaceutical/materials science, is discussed.
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Schreiber, Stuart L. "Molecular diversity by design." Nature 457, no. 7226 (January 2009): 153–54. http://dx.doi.org/10.1038/457153a.

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Dissertations / Theses on the topic "Molecular design"

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Hodgkin, E. E. "Molecular similarity in computer-aided molecular design." Thesis, University of Oxford, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.379971.

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Small, Lara Siobhan Rebecca. "Peptide-based molecular motor design." Thesis, Durham University, 2015. http://etheses.dur.ac.uk/11408/.

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This thesis concerns the use of dimeric coiled-coil peptides as components for synthetic protein motors. Studies of the hub structures of two motor designs are described. Firstly, I discuss experiments on the interactions between peptides designed for use in the Tumbleweed hub, a three-legged motor design containing three dimeric coiled-coil domains. Biophysical characterisation is carried out, including experiments to test the specificity of the interactions, which enable the peptides to be successful potential components for a stable hub structure. Secondly, I discuss the design of another motor hub, with two coiled-coil domains, using similar peptides to those used in the Tumbleweed system. The requirements for this design to produce a progressive motor are discussed. The design requires one peptide spanning the length of the motor hub, which has residues involved in both coiled-coil domains. These two coiled coil-contributing regions are linked by a central span of residues. Inducing a conformational change in this central region, in order to change the dimensions of the hub, is investigated, with the introduction of an azobenzene moiety in its cis and trans isomeric forms, using MD simulations. The ability of various residues to affect the range of conformational states this central region occupies is also investigated. Experimental studies of one of the possible systems are outlined and analysed.
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Branton, Philip Michael. "Molecular design of inorganic materials." Thesis, University of Surrey, 1998. http://epubs.surrey.ac.uk/844618/.

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Work on modelling compounds possessing die tetraaza[14]annulene (TAA) fragment is described. Modelling studies have been conducted to investigate both structural and electronic properties, of both single molecules and extended arrays of these compounds. The structural aspects have been investigated using molecular mechanics and crystallographic database investigations. Molecules based on the tetraaza[14] annulene structure have been found to adopt one of four conformations. The geometries of these conformations are planar, saddle-shaped, slightly twisted, and dome-shaped. The complexed metal centre and the arrangement of substituents on the periphery of the ligand, have been found to determine which conformation a molecule adopts. In order to model the compounds, three new atom types have been created for the Universal Force Field. The electronic aspects have been investigated using Hartree Fock based calculations for single molecules and Extended Huckel based calculations for extended systems. The electronics of die single molecules have shown there to be a linear trend in the LUMO energies, although die HOMO energies vary very little. The reason for this trend in the LUMOs is unknown, but appears not to be related to any obvious structural feature.
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Chow, Brian 1978. "The design of a molecular assembly line based on biological molecules." Thesis, Massachusetts Institute of Technology, 2003. http://hdl.handle.net/1721.1/61137.

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Thesis (S.M.)--Massachusetts Institute of Technology, School of Architecture and Planning, Program in Media Arts and Sciences, 2003.
Includes bibliographical references (leaves 78-83).
A general scheme towards a "molecular assembly line" based on biological molecules is proposed, as well as its potential uses as a universal polymer scaffold in programmed assembly and molecular electronics. It is based on the principles of the biological molecules polyketide synthase and kinesin, and in some embodiments, may employ biomolecules like DNA as components of the system. The scheme entails the construction of a polymeric chain that moves a shuttle along the chain by controlling the interactions between the shuttle and individual monomer units using external inputs. The experimental work here particularly focuses on the design and synthesis of the monomer units and shuttles, as well as the mechanisms of control over the monomer/shuttle interactions that are required to construct the proposed polymer systems. Two approaches are explored, the first of which utilizes radio-frequency magnetic fields to selectively dehybridize DNA by coupling RF to covalently attached nanoparticle antennae. The second approach utilizes wavelength selective photocleavage of carbonyl bonds to control the equilibrium of a Michael reaction, and will demonstrate how one can construct a purely synthetic analogue of a polyketide synthase.
by Brian Chow.
S.M.
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Inverarity, Iain Andrew. "Marked small molecule libraries : a new approach to molecular probe design." Thesis, University of Edinburgh, 2007. http://hdl.handle.net/1842/14147.

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This thesis documents a new approach for the identification of a small biologically active molecule’s site of interaction, through the rapid synthesis of molecular probes. A marked library approach has been developed whereby a biocompatible marker is attached onto the small molecule’s molecular scaffold. This marker plays no role in the screening process itself, but facilitates the formation of a range of molecular probes from active marked library members. As an example of molecular probe formation, site selective biotinylation will be discussed in the introduction. This marked library concept has been applied to the natural product anisomycin A. Investigations focused on development of a detailed structure activity relationship for anisomycin’s activation of the stress activated protein kinase (SAPK) pathway, along with the synthesis of a number of marked library analogues. The active marked library members were then converted to a range of functional molecular probes utilising the copper(I) catalysed Huisgen cycloaddition as the key coupling step. These molecular probes are being used in the elucidation of anisomycin’s biological target for activation of the SAPK pathway. In a further demonstration of this strategy, a focused library of marked steroids has been synthesised based on the functionalisation of dehydroepiandrosterone B. Directed by the results of preliminary biological screening, a number of marked library members have been converted into fluorescent molecular probes. These probes will be used in future applications to probe the biological action of the dehydroepiandrosterone.
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Atalar, Taner. "Molecular Design Of Some Potential Explosives." Phd thesis, METU, 2009. http://etd.lib.metu.edu.tr/upload/3/12610318/index.pdf.

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With existing energetic materials, the on going demand from the user for increased performance with reduced vulnerability induces the synthesis of novel explosives. The need to control costs ensured that theoretical methods can help to eliminate any poor candidates due to performance and safety problems. Thus, this study is aimed to design of some potential high explosive molecules which have high detonation properties and are also insensitive. Presently 65 molecules were studied and 54 of them were handled for the first time in the literature. The detonation properties have been evaluated within the limitations of the Kamlet-Jacobs equations, based on the quantum chemically calculated densities and heat of formation values. It is found that there might be some candidates of relatively insensitive and high energy density materials among these 54 studied molecules so far not mentioned in the literature.
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Wang, Yanhua. "Theoretical Design of Molecular Photonic Materials." Doctoral thesis, Stockholm: Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333.

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Bunge, Scott Daniel. "The molecular design of metal amides." Diss., Georgia Institute of Technology, 2001. http://hdl.handle.net/1853/30990.

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Lee, Devin. "Computer aided design for molecular inhibitors." Thesis, McGill University, 2010. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=86881.

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In-silico methods used to aid the development of therapeutic drugs have gained utility in the recent past and continue to grow in importance. Small molecule drugs for the use in the treatment of type 2 diabetes were designed using computational methods to probe the active site of Dipeptidyl Peptidase IV (DPP-IV) and were subsequently synthesized and tested in-vitro. A number of pseudodipeptides formed from derivatives of tryptophan and proline were synthesized. The effects of a tetrazole group on the pyrrolidine of proline were studied, as well as the effect of protecting groups on the activity on DPP-IV. Exploring the effects of rigidifying the active dipeptides was next explored by attempting to synthesize the analogous bicyclic structures.
In order to add to the knowledge in the realm of computation tools used for drug discovery, eight docking programs were used to screen a subset of a small molecule database, the Database of Useful Decoys (DUD). This study focused on the effects of protein flexibility, crystallographic waters and program/protein dependence on active compound identification accuracy. This knowledge gained on the efficacy of current docking programs in VS campaign on real world therapeutic targets will allow for more efficient drug design in the search for new therapeutic agents.
Les méthodes in-silico, utilisées pour faciliter le développement de composés thérapeutiques, ont dernièrement vu leur utilité croître en considérablement. Au cours de ce travail, une série de petites molécules visant le traitement du diabète de type 2 a été conçue en se servant de méthodes informatiques pour sonder le site actif de Dipeptidyl Peptidase IV (DPP-IV) et a, par la suite, été synthétisée et testée in-vitro.
Tout d'abord, de nombreux pseudo-dipeptides construits à partir de dérivés de tryptophane et proline ont été préparés. Les effets sur l'activité biologique d'un groupe tétrazole sur le groupe pyrrolidine de la proline ont été étudiés, ainsi que l'effet de la protection des groupes fonctionnels. L'étude de l'impact de la rigidification de ces dipeptides actives a ensuite été envisagée et une synthèse de structures bi-cycliques debutée.
Dans le but d'accroitre les connaissances sur les outils informatiques servant pour la découverte de médicaments, huit programmes d'amarrage ont été évalués sur une banque de données d'une petites molécules, "Database of Useful Decoys" (DUD). Nous nous sommes plus particulièrement intéressés à l'impact de la flexibilité des protéines, de l'eau cristallographique et du type de programme utilisé sur la fiabilité des résultats. Les données collectées au cours de cette étude va nous permettre de développer des programmes plus efficaces et par la suite permettre une meilleure fiabilité de ces programmes dans les campagnes de criblage virtuel futures qui auront pour but de trouver de nouveaux agents thérapeutiques.
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Frost, Jamie Michael. "Ligand design strategies for molecular nanomagnets." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/17990.

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This thesis describes the synthesis and magnetic characterisation of a series of polynuclear 3d and 3d/4f complexes built using phenolic oxime type ligands. Chapter two describes the reaction of salicylaldoxime and its derivatised analogues (R-saoH2) with the alkoxide containing co-ligands triethanolamine (TeaH3) and 2-(hydroxymethyl)pyridine (Hhmp), in the presence of Mn(II)/Ln(III) salts. This results in the formation of a family of sixteen [MnIII4LnIII2] clusters, which are structurally related to a previously studied [MnIII6] family of Single-Molecule Magnets (SMMs). The magnetic properties of the Ln = Y, Gd and Lu analogues can be qualitatively rationalised on the basis of a magneto-structural correlation (MSC), previously developed for MnIII alkoxide/oxime bridged dimers. Chapter three describes how the combination of two complimentary ligands, the phenolic oximes (R-SaoH2) and the diethanolamines (DeaH3), into one organic framework, creates new ligand types (H3L1 and H4L2) which can be used to construct a hexametallic MnIII wheel; [MnIII6Na(L1)6]Cl, the first example of a ferromagnetically coupled dodecametallic MnIII wheel;[MnIII 12(OMe)16(L2)4(O2CCMe3)4(MeOH)4], and the first example of a dodecametallic MnIII truncated tetrahedron; [MnIII12O4(H3L2)8(H2L2)4(TMA)4 (TMA = trianion of trimesic acid). Single crystal hysteresis measurements reveal both 3.2 and 3.3 to be SMMs at low temperature. Chapter four deals with the use of H4L2 in Cu coordination chemistry. Phenolic oximes are known to form monometallic complexes with CuII ions, as are the diethanolamines. However, the deliberate incorporation of one ligand onto the organic framework of the other permits the preparation of a family of [CuIIn] wheels (n = 4, 6, 8). In each case nearest neighbour interactions between CuII ions are shown to be strongly antiferromagnetic. DFT calculations suggest the origin of this interaction is related to the Cu-O-N-Cu dihedral angle, an observation which allows for the development of a theoretical MSC, that suggests a switch from antiferro- to ferro-magnetic exchange is possible at Cu-O-N-Cu angles > 60o.
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Books on the topic "Molecular design"

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G, Richards W., ed. Computer-aided molecular design. London: IBC Technical Services, 1989.

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Reynolds, Charles H., M. Katharine Holloway, and Harold K. Cox, eds. Computer-Aided Molecular Design. Washington, DC: American Chemical Society, 1995. http://dx.doi.org/10.1021/bk-1995-0589.

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Schneider, Gisbert, ed. De novo Molecular Design. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527677016.

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Lindvall, Mika. Aspects of molecular design. Oulu: Oulun yliopisto, 1999.

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Stryer, Lubert. Molecular design of life. New York: W.H. Freeman and Co., 1989.

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Stryer, Lubert. Molecular design of life. New York: W.H. Freeman, 1989.

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Karl-Heinz, Baringhaus, ed. Molecular design: Concepts and applications. Weinheim: Wiley-VCH, 2008.

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Minkin, V. I., L. P. Olekhnovich, and Yu A. Zhdanov, eds. Molecular Design of Tautomeric Compounds. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-1429-2.

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Dean, Philip M., and Richard A. Lewis, eds. Molecular Diversity in Drug Design. Boston: Kluwer Academic Publishers, 2002. http://dx.doi.org/10.1007/0-306-46873-5.

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Wilcox, Craig S., and Andrew D. Hamilton, eds. Molecular Design and Bioorganic Catalysis. Dordrecht: Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-1679-1.

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Book chapters on the topic "Molecular design"

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Klebe, Gerhard. "Molecular Modeling." In Drug Design, 315–34. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_15.

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Richards, W. Graham, and Daniel D. Robinson. "Molecular Similarity." In Rational Drug Design, 39–49. New York, NY: Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4612-1480-9_4.

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Pal, Sandeep, Peter Pogány, and James Andrew Lumley. "Molecule Ideation Using Matched Molecular." In Artificial Intelligence in Drug Design, 503–21. New York, NY: Springer US, 2021. http://dx.doi.org/10.1007/978-1-0716-1787-8_23.

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Kumar, T. Durai Ananda. "Molecular Modeling." In Drug Design: A Conceptual Overview, 163–88. London: CRC Press, 2022. http://dx.doi.org/10.1201/9781003298755-6.

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Kumar, T. Durai Ananda. "Molecular Biology." In Drug Design: A Conceptual Overview, 59–88. London: CRC Press, 2022. http://dx.doi.org/10.1201/9781003298755-3.

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Kumar, T. Durai Ananda. "Molecular Docking." In Drug Design: A Conceptual Overview, 243–70. London: CRC Press, 2022. http://dx.doi.org/10.1201/9781003298755-8.

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Inokuchi, Hiroo. "Molecular Design and Functionality of Molecular Systems." In From Molecules to Molecular Systems, 321–27. Tokyo: Springer Japan, 1998. http://dx.doi.org/10.1007/978-4-431-66868-8_18.

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Klebe, Gerhard. "Pharmacophore Hypotheses and Molecular Comparisons." In Drug Design, 349–70. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_17.

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Sprous, Dennis, Weidong Wang, Ganesan Ravishanker, Matthew A. Young, and David L. Beveridge. "Molecular Dynamics Information Extraction." In Rational Drug Design, 127–47. New York, NY: Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4612-1480-9_11.

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van de Sluis, Bart, and Jan Willem Voncken. "Transgene Design." In Methods in Molecular Biology, 89–101. Totowa, NJ: Humana Press, 2010. http://dx.doi.org/10.1007/978-1-60761-974-1_6.

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Conference papers on the topic "Molecular design"

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Rehner, Philipp, Johannes Schilling, and Andr� Bardow. "Computer-Aided Mixture Design Using Molecule Superstructures." In Foundations of Computer-Aided Process Design, 876–82. Hamilton, Canada: PSE Press, 2024. http://dx.doi.org/10.69997/sct.187490.

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Computer-aided molecular and process design (CAMPD) tries to find the best molecules together with their optimal process. If the optimization problem considers two or more components as degrees of freedom, the resulting mixture design is challenging for optimization. The quality of the solution strongly depends on the accuracy of the thermodynamic model used to predict the thermophysical properties required to determine the objective function and process constraints. Today, most molecular design methods employ thermodynamic models based on group counts, resulting in a loss of structural information of the molecule during the optimization. Here, we unlock CAMPD based on property prediction methods beyond first-order group-contribution methods by using molecule superstructures, a graph-based molecular representation of chemical families that preserves the full adjacency graph. Disjunctive programming is applied to optimize molecules from different chemical families simultaneously. The description of mixtures is enhanced with a recent parametrization of binary group/group interaction parameters. The design method is applied to determine the optimal working fluid mixture for an Organic Rankine cycle.
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Iftakher, Ashfaq, and M. M. Faruque Hasan. "Exploring Quantum Optimization for Computer-aided Molecular and Process Design." In Foundations of Computer-Aided Process Design, 292–99. Hamilton, Canada: PSE Press, 2024. http://dx.doi.org/10.69997/sct.143809.

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Computer-aided Molecular and Process Design (CAMPD) is an equation-oriented multi-scale decision making framework for designing both materials (molecules) and processes for separation, reaction, and reactive separation whenever material choice significantly impacts process performance. The inherent nonlinearity and nonconvexity in CAMPD optimization models, introduced through the property and process models, pose challenges to state-of-the-art solvers. Recently, quantum computing (QC) has shown promise for solving complex optimization problems, especially those involving discrete decisions. This motivates us to explore the potential usage of quantum optimization techniques for solving CAMPD problems. We have developed a technique for directly solving a class of mixed integer nonlinear programs using QC. Our approach represents both continuous and integer design decisions by a set of binary variables through encoding schemes. This transformation allows to reformulate certain types of CAMPD problems into Quadratic Unconstrained Binary Optimization (QUBO) models that can be directly solved using quantum annealing techniques. We illustrate this technique for the selection of optimal ionic liquids (IL) and the configuration of a reactor-separator process network. We also discuss several challenges that are associated with quantum optimization when solving large scale CAMPD problems.
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Safari, Habibollah, and Mona Bavarian. "Enhancing Polymer Reaction Engineering Through the Power of Machine Learning." In Foundations of Computer-Aided Process Design, 367–72. Hamilton, Canada: PSE Press, 2024. http://dx.doi.org/10.69997/sct.157792.

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Copolymers are commonplace in various industries. Nevertheless, fine-tuning their properties bears significant cost and effort. Hence, an ability to predict polymer properties a priori can significantly reduce costs and shorten the need for extensive experimentation. Given that the physical and chemical characteristics of copolymers are correlated with molecular arrangement and chain topology, understanding the reactivity ratios of monomers�which determine the copolymer composition and sequence distribution of monomers in a chain�is important in accelerating research and cutting R&D costs. In this study, the prediction accuracy of two Artificial Neural Network (ANN) approaches, namely, Multi-layer Perceptron (MLP) and Graph Attention Network (GAT), are compared. The results highlight the potency and accuracy of the intrinsically interpretable ML approaches in predicting the molecular structures of copolymers. Our data indicates that even a well-regularized MLP cannot predict the reactivity ratio of copolymers as accurately as GAT. This is attributed to the compatibility of GAT with the data structure of molecules, which are graph-representative.
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Kai, Li, Zhang Wei, and Gao Ming. "Molecular Design Method based on New Molecular Representation and Variational Auto-encoder." In 4th International Conference on Natural Language Processing, Information Retrieval and AI. Academy and Industry Research Collaboration Center (AIRCC), 2023. http://dx.doi.org/10.5121/csit.2023.130303.

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Based on the traditional VAE, a novel neural network model is presented, with the latest molecular representation, SELFIES, to improve the effect of generating new molecules. In this model, multi-layer convolutional network and Fisher information are added to the original encoding layer to learn the data characteristics and guide the encoding process, which makes the features of the data hiding layer more aggregated, and integrates the Long Short Term Memory neural network (LSTM) into the decoding layer for better data generation, which effectively solves the degradation phenomenon generated by the encoding layer and decoding layer of the original VAE model. Through experiments on zinc molecular data sets, it is found that the similarity in the new VAE is 8.47% higher than that of the original ones. SELFIES are better at generating a variety of molecules than the traditional molecular representation, SELFIES. Experiments have shown that using SELFIES and the new VAE model presented in this paper can improve the effectiveness of generating new molecules.
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Enemark, So̸ren, Marco A. Deriu, and Monica Soncini. "Mechanical Properties of Tubulin Molecules by Molecular Dynamics Simulations." In ASME 8th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2006. http://dx.doi.org/10.1115/esda2006-95674.

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The basic unit in microtubules is αβ-tubulin, a hetero-dimer consisting of an α- and a β-tubulin monomer. The mechanical characteristics of the dimer as well as of the individual monomers may be used to obtain new insight into the microtubule tensile properties. In the present work we evaluate the elastic constants of each of the monomers and the interaction force between them by means of molecular dynamics simulations. Molecular models of α-, β-, and αβ-tubulin were developed starting from the 1TUB.pdb structure from the RSCB database. Simulations were carried out in a solvated environment using explicit water molecules. In order to measure the monomers’ elastic constants, simulations were performed by mimicking experiments carried out with atomic force microscopy. A different approach was used to determine the interaction force between the α- and β-monomers using 8 different monomer configurations based on different inter-monomer distances. The obtained results show an elastic constant value for α-tubulin of 3.4–3.9 N/m, while for the β-tubulin the elastic constant was measured to be 1.8–2.4 N/m. The maximum interaction force between the monomers was estimated to be 11.2 nN. In perspective, these outcomes will allow exchanging atomic level description with key mechanical features enabling microtubule characterisation by continuum mechanics approach.
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Nakatani, Keitaro, Guillaume Laurent, and Rémi Metivier. "Enhanced photoswitching by molecular design and nanoscale interactions (Conference Presentation)." In Molecular Machines, edited by Zouheir Sekkat. SPIE, 2018. http://dx.doi.org/10.1117/12.2322061.

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Chong, W. W. F., M. Teodorescu, and H. Rahnejat. "Prediction of Load and Shear of Ultra-Thin Multi-Species Surface Films." In ASME 2012 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/detc2012-71317.

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Unless protected by an inert gas atmosphere, micro-scale conjunctions are often separated by molecularly-thin adhered films. Therefore, predicting contact load, friction or adhesion, must consider the contribution of this layer to the overall contact problem. The contribution of an adhered layer can be accounted for using a simplified solution (e.g. an adjustment to the energy of adhesion to account for the liquid film). However, these methods cannot account for layers consisting of multiple species of molecules. The most common approach, which accounts for inter-molecular forces between molecules of various species, is a molecular dynamics simulation. However, this is time consuming, and therefore, often limited for small volumes of fluid and small scale contacts. The current paper proposes an alternative approach, where the pressure and shear between two smooth surfaces separated by an ultra-thin film is predicted using a statistical mechanics based model. This method accounts for the chemical structure of each species of molecules comprising the ultra-thin film, their concentration, intermolecular forces and adsorption to the wall. This approach is very fast, therefore, it can be easily included in a larger scale code predicting the behavior of the entire micro-scale mechanism. It was found that for a specified material of the solid boundary the model can predict the optimal concentration of each species of molecule in the intervening ultra-thin film, to minimize friction or adhesion.
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Rabolt, John F. "Molecular design through spectroscopic insights." In Fourier Transform Spectroscopy: Ninth International Conference, edited by John E. Bertie and Hal Wieser. SPIE, 1994. http://dx.doi.org/10.1117/12.166728.

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Doty, David, and Andrew Winslow. "Design of geometric molecular bonds." In 2016 IEEE International Symposium on Information Theory (ISIT). IEEE, 2016. http://dx.doi.org/10.1109/isit.2016.7541607.

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Lyshevski, S. E. "Design of Three-Dimensional Molecular Integrated Circuits and Molecular Architectronics." In 2006 Sixth IEEE Conference on Nanotechnology. IEEE, 2006. http://dx.doi.org/10.1109/nano.2006.247694.

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Reports on the topic "Molecular design"

1

Genson, Kirsten Larson. Molecular Design of Branched and Binary Molecules at Ordered Interfaces. Office of Scientific and Technical Information (OSTI), January 2005. http://dx.doi.org/10.2172/861608.

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Beratan, David N., Weitao Yang, Michael J. Therien, and Koen Clays. Sculpting Molecular Potentials to Design Optimized Materials: The Inverse Design of New Molecular Structures. Fort Belvoir, VA: Defense Technical Information Center, May 2010. http://dx.doi.org/10.21236/ada532541.

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Bartlett, Rodney J. Metastable Molecules in Ground and Excited States: Molecular Design with Theory. Fort Belvoir, VA: Defense Technical Information Center, June 2004. http://dx.doi.org/10.21236/ada426230.

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Wilfred T. Tysoe. Molecular-level Design of Heterogeneous Chiral Catalysts. Office of Scientific and Technical Information (OSTI), April 2007. http://dx.doi.org/10.2172/902534.

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Freed, Karl F. Towards the Molecular Design of Composite Materials. Fort Belvoir, VA: Defense Technical Information Center, January 1998. http://dx.doi.org/10.21236/ada361070.

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Freed, Karl F. Towards the Molecular Design of Composite Materials. Fort Belvoir, VA: Defense Technical Information Center, February 1994. http://dx.doi.org/10.21236/ada283422.

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Tysoe, Wilfred, Andrew Gellman, Francisco Zaera, and Charles Sykes. Molecular-Level Design of Heterogeneous Chiral Catalysts. Office of Scientific and Technical Information (OSTI), May 2019. http://dx.doi.org/10.2172/1510980.

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Keith P. Johnston. MOLECULAR DESIGN OF COLLOIDS IN SUPERCRITICAL FLUIDS. Office of Scientific and Technical Information (OSTI), April 2009. http://dx.doi.org/10.2172/950785.

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Gellman, Andrew John, David S. Sholl, Wilfred T. Tysoe, and Francisco Zaera. Molecular-level Design of Heterogeneous Chiral Catalysts. Office of Scientific and Technical Information (OSTI), April 2013. http://dx.doi.org/10.2172/1160339.

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Francisco Zaera. Molecular-Level Design of Heterogeneous Chiral Catalysis. Office of Scientific and Technical Information (OSTI), March 2012. http://dx.doi.org/10.2172/1036747.

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