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Relevant bibliographies by topics / Molecular computer

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Academic literature on the topic 'Molecular computer'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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Journal articles on the topic "Molecular computer"

1

Suyama, A. "Autonomous molecular computer." Seibutsu Butsuri 43, supplement (2003): S13. http://dx.doi.org/10.2142/biophys.43.s13_2.

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Haarer, D. "Molecular computer memory." Nature 355, no. 6358 (1992): 297–98. http://dx.doi.org/10.1038/355297a0.

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Stewart, Sharon D. "Computer generated molecular modeling." SIMULATION 47, no. 1 (1986): 18–23. http://dx.doi.org/10.1177/003754978604700104.

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McCammon, J. "Computer-aided molecular design." Science 238, no. 4826 (1987): 486–91. http://dx.doi.org/10.1126/science.3310236.

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Peplow, Mark. "Rebooting the Molecular Computer." ACS Central Science 2, no. 12 (2016): 874–77. http://dx.doi.org/10.1021/acscentsci.6b00376.

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N J White, D. "Computer-aided molecular design." Journal of Molecular Graphics 5, no. 2 (1987): 114. http://dx.doi.org/10.1016/0263-7855(87)80022-x.

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Graham Richards, W. "Computer-aided molecular design." Computer-Aided Design 17, no. 5 (1985): 215–18. http://dx.doi.org/10.1016/0010-4485(85)90072-7.

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North, Anthony C. T. "Computer-aided molecular design." Trends in Biochemical Sciences 11, no. 4 (1986): 191. http://dx.doi.org/10.1016/0968-0004(86)90143-x.

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Liang, Xin, Wen Zhu, Zhibin Lv, and Quan Zou. "Molecular Computing and Bioinformatics." Molecules 24, no. 13 (2019): 2358. http://dx.doi.org/10.3390/molecules24132358.

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Molecular computing and bioinformatics are two important interdisciplinary sciences that study molecules and computers. Molecular computing is a branch of computing that uses DNA, biochemistry, and molecular biology hardware, instead of traditional silicon-based computer technologies. Research and development in this area concerns theory, experiments, and applications of molecular computing. The core advantage of molecular computing is its potential to pack vastly more circuitry onto a microchip than silicon will ever be capable of—and to do it cheaply. Molecules are only a few nanometers in s

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Gruskin, Karen D., and Temple F. Smith. "Molecular genetics and computer analyses." Bioinformatics 3, no. 3 (1987): 167–70. http://dx.doi.org/10.1093/bioinformatics/3.3.167.

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Dissertations / Theses on the topic "Molecular computer"

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Vaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.

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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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Parsons, Jeremy David. "Computer analysis of molecular sequences." Thesis, University of Cambridge, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.282922.

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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 activit

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Gallegos, Saliner Ana. "Molecular quantum similarity in QSAR: applications in computer-aided molecular design." Doctoral thesis, Universitat de Girona, 2004. http://hdl.handle.net/10803/7937.

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La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. <br/>Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de

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Dean, Delphine Marguerite Denise 1978. "Molecular electromechanics : modeling electrostatic forces between GAG molecules." Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/86649.

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Thesis (M.Eng. and S.B.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 2001.<br>Includes bibliographical references (p. 81-83).<br>by Delphine Marguerite Denise Dean.<br>M.Eng.and S.B.

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Dourado, Eduardo Manuel de Azevedo. "Computer simulations of adsorption and molecular recognition phenomena in molecularly imprinted polymers." Thesis, University of Edinburgh, 2011. http://hdl.handle.net/1842/5680.

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Molecularly imprinted polymers (MIPs) are a novel, promising family of porous materials with potential applications ranging from separations, chemical sensing and catalysis to drug delivery and artificial immunoassays. The unique feature of these materials is their biomimetic molecular recognition functionality. Molecular recognition is the biological phenomenon of specific, selective and strong association between a substrate and a ligand. In man made MIPs this functionality is implemented via templated synthesis protocol. MIPs are synthesized in the presence of additional template molecules

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Lion, Thomas. "Osmosis : a molecular dynamics computer simulation study." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/7877.

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Osmosis is a phenomenon of critical importance in a variety of processes ranging from the transport of ions across cell membranes and the regulation of blood salt levels by the kidneys to the desalination of water and the production of clean energy using potential osmotic power plants. However, despite its importance and over one hundred years of study, there is an ongoing confusion concerning the nature of the microscopic dynamics of the solvent particles in their transfer across the membrane. In this thesis the microscopic dynamical processes underlying osmotic pressure and concentration gra

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Calmiano, Mark Daniel. "Computer simulation of molecular sorption in zeolites." Thesis, University College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.249244.

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OLIVA, FRANCESCO. "A COMPUTER AIDED EXCURSUS INTO MOLECULAR BIOSYSTEMS." Doctoral thesis, Università degli Studi di Milano, 2020. http://hdl.handle.net/2434/761132.

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The application of computational methods to study biological and biochemical processes is a growing field in both industrial and academical environment. They can be used to explore condition that would be extremely expensive or flat out impossible to reproduce in a laboratory; to filter out molecules that would be unlikely to react with the designed target, thus reducing the price needed to produce a new drug; to understand experimental data by looking at the behaviour of molecules and proteins at an atomistic level. In this PhD thesis, molecular modeling, molecular dynamics and differe

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Books on the topic "Molecular computer"

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

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1943-, Fletterick Robert J., Zoller Mark, and Cold Spring Harbor Laboratory, eds. Computer graphics and molecular modeling. Cold Spring Harbor Laboratory, 1986.

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

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Goodfellow, Julia M., ed. Computer Modelling in Molecular Biology. Wiley-VCH Verlag GmbH, 1995. http://dx.doi.org/10.1002/9783527615339.

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Roland, C. C. Computer modeling of molecular polarisabilties. UMIST, 1996.

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1943-, Fletterick Robert J., and Zoller Mark, eds. Computer graphics and molecular modeling. Cold Spring Harbor Laboratory, 1986.

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Kamberaj, Hiqmet. Computer Simulations in Molecular Biology. Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-34839-6.

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Lemoigne, Yves, and Alessandra Caner, eds. Molecular Imaging: Computer Reconstruction and Practice. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-8752-3.

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Alessandra, Caner, and SpringerLink (Online service), eds. Molecular Imaging: Computer Reconstruction and Practice. Springer Science + Business Media B.V, 2008.

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Gorry, P. A. BASIC molecular spectroscopy. Butterworths, 1985.

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Book chapters on the topic "Molecular computer"

1

Rambidi, Nicholas G. "Computer Engineering and Nanotechnology." In Molecular Computing. Springer Vienna, 2014. http://dx.doi.org/10.1007/978-3-211-99699-7_2.

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Fraga, S., J. M. R. Parker, and J. M. Pocock. "Molecular Mechanics: Computer Simulations." In Lecture Notes in Chemistry. Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-51499-9_6.

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Beaver, Donald. "A universal molecular computer." In DIMACS Series in Discrete Mathematics and Theoretical Computer Science. American Mathematical Society, 1996. http://dx.doi.org/10.1090/dimacs/027/03.

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Wilson, Stephen. "Molecular Biology." In Chemistry by Computer. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2137-8_10.

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Wilson, Stephen. "Molecular Mechanics." In Chemistry by Computer. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2137-8_5.

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Conrad, Michael. "Towards the Molecular Computer Factory." In Molecular Electronics. Springer US, 1989. http://dx.doi.org/10.1007/978-1-4615-7482-8_40.

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Ransom, Robert, and Raymond J. Matela. "Molecular Graphics." In Computer Graphics in Biology. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4684-1490-5_10.

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Clarke, Julian H. R. "Molecular Dynamics of Chain Molecules." In Computer Modelling of Fluids Polymers and Solids. Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_8.

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Koruga, Djuro. "Microtubules: Possible Application to Computer Technologies." In Molecular Electronics. Springer US, 1989. http://dx.doi.org/10.1007/978-1-4615-7482-8_25.

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Chang, Weng-Long, and Athanasios V. Vasilakos. "Introduction to Digital Computers and Bio-molecular Computer." In Studies in Big Data. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-05122-2_1.

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Conference papers on the topic "Molecular computer"

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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. 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 inform

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Xu, Youquan, Zhijiang Shao, and Anjan K. Tula. "A Component Property Modeling Framework Utilizing Molecular Similarity for Accurate Predictions and Uncertainty Quantification." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.144140.

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A key step in developing high-performance industrial products lies in the design of their constituent molecules. Computer-aided molecular design (CAMD) has garnered significant attention for its potential to accelerate and improve the design process. The mainstream method involves using property prediction models to predict the properties of potential molecules and selecting the best candidates based on these predictions. However, prediction errors are inevitable, introducing unreliability into the design. To address this issue, this paper proposes a novel component property modeling framework

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Hastedt, Friedrich, Klaus Hellgardt, Sophia Yaliraki, Antonio del Rio Chanona, and Dongda Zhang. "Computational Assessment of Molecular Synthetic Accessibility using Economic Indicators." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.175859.

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The rapid advancement of computational drug discovery has enabled the generation of vast virtual libraries of promising drug candidates. However, evaluating the synthetic accessibility (SA) of these compounds remains a critical bottleneck. While computer-aided synthesis planning (CASP) tools can provide synthesis routes to the candidate, their computational demands make them impractical for large-scale screening. Existing rapid SA scoring methods, struggle to generalize to out-of-distribution molecules and do not account for economic viability. To address these challenges, we present MolPrice,

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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. 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. Th

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Zhang, Zhixin. "MMRFN: Multi-Dimensional Molecular Representation Fusion Network for Molecular Property Prediction." In 2025 6th International Conference on Computer Vision, Image and Deep Learning (CVIDL). IEEE, 2025. https://doi.org/10.1109/cvidl65390.2025.11085816.

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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. 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.

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Tyagi, Pawan, and Christopher D’Angelo. "A Monte Carlo Study of Molecular Spintronics Devices." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-62413.

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Molecular spintronics devices (MSDs) are capable of harnessing the controllable transport and magnetic properties of molecular device elements and are highly promising candidates for revolutionizing computer logic and memory. These advanced MSD can enable the next generation of instrumentation and control devices for the wide range of mechanical engineering systems. A MSD is typically produced by placing magnetic molecule(s) between the two ferromagnetic electrodes. Recent experimental studies show that some magnetic molecules produced unprecedented strong exchange couplings between the two fe

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Dattani, Nikesh. "COMPUTER SPECTROMETERS." In 72nd International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.mi08.

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Dartnall, W. John, and John A. Reizes. "Molecular Dynamic Computer Simulation Models for Teaching Thermodynamic Principles." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-64892.

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Modern mechanical engineers need to learn more than the traditional classical approaches to thermodynamics and heat transfer. Matter is comprised of molecules and in many situations the behavior of these molecules may be modeled using hard spheres whose motion is governed by Newtonian mechanics. This is particularly true in those situations involving relatively low density gases, that are valuable in introducing the concepts of thermodynamics. This paper presents some models that have been developed using simple-to-use software that students can handle in a time-efficient way during class-room

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WAKABAYASHI, TOMONARI. "FULLERENE C60: A POSSIBLE MOLECULAR QUANTUM COMPUTER." In Molecular Realizations of Quantum Computing 2007. WORLD SCIENTIFIC, 2009. http://dx.doi.org/10.1142/9789812838681_0005.

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Reports on the topic "Molecular computer"

1

Goldstein, Seth C., and Dan Rosewater. What Makes a Good Molecular-Scale Computer Device? Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada461166.

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Wirth, B. D., M. J. Caturla, and Diaz de la Rubia, T. Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo. Office of Scientific and Technical Information (OSTI), 2000. http://dx.doi.org/10.2172/792741.

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Chakraborty, Srijani. Promises and Challenges of Systems Biology. Nature Library, 2020. http://dx.doi.org/10.47496/nl.blog.09.

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Modern systems biology is essentially interdisciplinary, tying molecular biology, the omics, bioinformatics and non-biological disciplines like computer science, engineering, physics, and mathematics together.

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Levisohn, Sharon, Maricarmen Garcia, David Yogev, and Stanley Kleven. Targeted Molecular Typing of Pathogenic Avian Mycoplasmas. United States Department of Agriculture, 2006. http://dx.doi.org/10.32747/2006.7695853.bard.

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Intraspecies identification (DNA "fingerprinting") of pathogenic avian mycoplasmas is a powerful tool for epidemiological studies and monitoring strain identity. However the only widely method available for Mycoplasma gallisepticum (MG) and M. synoviae (MS)wasrandom amplified polymorphic DNA (RAPD). This project aimed to develop alternative and supplementary typing methods that will overcome the major constraints of RAPD, such as the need for isolation of the organism in pure culture and the lack of reproducibility intrinsic in the method. Our strategy focussed on recognition of molecular mark

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Jacobs, Patrick W. M., Арнольд Юхимович Ків, Володимир Миколайович Соловйов, and Tatyana N. Maximova. Radiation-stimulated processes in Si surface layers. Transport and Telecommunication Institute, 1999. http://dx.doi.org/10.31812/0564/1023.

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Molecular dynamics computer simulations have been performed to study the character o disordering of atom configurations in Si surface layers. The relaxation of free Si surface was investigated. The main structural parameters were calculated, such as a distribution of angle between chemical bonds, the density of dangling bonds, structural peculiarities of Si surface layers and radiation effects. It was concluded that Si surface at real conditions is a disordered phase similar to a-Si

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Khaykovich, Boris. Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1906643.

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Rafaeli, Ada, Russell Jurenka, and Chris Sander. Molecular characterisation of PBAN-receptors: a basis for the development and screening of antagonists against Pheromone biosynthesis in moth pest species. United States Department of Agriculture, 2008. http://dx.doi.org/10.32747/2008.7695862.bard.

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The original objectives of the approved proposal included: (a) The determination of species- and tissue-specificity of the PBAN-R; (b) the elucidation of the role of juvenile hormone in gene regulation of the PBAN-R; (c) the identificationof the ligand binding domains in the PBAN-R and (d) the development of efficient screening assays in order to screen potential antagonists that will block the PBAN-R. Background to the topic: Moths constitute one of the major groups of pest insects in agriculture and their reproductive behavior is dependent on chemical communication. Sex-pheromone blends are

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Vashishta, Priya, and Rajiv Kalia. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers. Office of Scientific and Technical Information (OSTI), 2005. http://dx.doi.org/10.2172/837099.

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Fu, Yu-Fei, Yi-Bing Shi, and Yu Li. Computed tomography-guided lung biopsy for molecular tests: a meta-analysis. INPLASY - International Platform of Registered Systematic Review and Meta-analysis Protocols, 2021. http://dx.doi.org/10.37766/inplasy2021.8.0059.

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Shani, Uri, Lynn Dudley, Alon Ben-Gal, Menachem Moshelion, and Yajun Wu. Root Conductance, Root-soil Interface Water Potential, Water and Ion Channel Function, and Tissue Expression Profile as Affected by Environmental Conditions. United States Department of Agriculture, 2007. http://dx.doi.org/10.32747/2007.7592119.bard.

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Constraints on water resources and the environment necessitate more efficient use of water. The key to efficient management is an understanding of the physical and physiological processes occurring in the soil-root hydraulic continuum.While both soil and plant leaf water potentials are well understood, modeled and measured, the root-soil interface where actual uptake processes occur has not been sufficiently studied. The water potential at the root-soil interface (yᵣₒₒₜ), determined by environmental conditions and by soil and plant hydraulic properties, serves as a boundary value in soil and p

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