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Journal articles on the topic 'Computer aided molecular and material design'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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1

SEVERAL AUTHORS, SEVERAL AUTHORS. "ChemInform Abstract: Computer-Aided Molecular Design. Applications in Agrochemicals, Materials, and Pharmaceuticals." ChemInform 26, no. 45 (2010): no. http://dx.doi.org/10.1002/chin.199545318.

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2

Iyama, Tetsuji, Hiroshi Kawabata, and Hiroto Tachikawa. "Computer aided-molecular design of high performance nano-carbon materials: Na+ on graphenes." Thin Solid Films 516, no. 9 (2008): 2611–14. http://dx.doi.org/10.1016/j.tsf.2007.04.140.

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3

Kim, Man Sig, and Eui Yeol Lee. "Development of Computer Assisted Tool Design for Material Forming Processes." Solid State Phenomena 116-117 (October 2006): 669–72. http://dx.doi.org/10.4028/www.scientific.net/ssp.116-117.669.

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Current practice in designing tooling components for semisolid processing requires extensive commitments of human resources. Even when utilizing currently available Computer Aided Design (CAD) systems, tool design remains a complex task requiring large amount of design knowledge. Considerations such as part material, tool material, characteristics of die filling, flow behavior of semisolid slurries must be carefully thought by the tool designer to reach an acceptable tooling solution. This paper proposes the framework for computer assisted tool design by integrating tool design domain knowledg

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4

Kottmann, Jakob S., Mario Krenn, Thi Ha Kyaw, Sumner Alperin-Lea, and Alán Aspuru-Guzik. "Quantum computer-aided design of quantum optics hardware." Quantum Science and Technology 6, no. 3 (2021): 035010. http://dx.doi.org/10.1088/2058-9565/abfc94.

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5

Pichierri, Fabio. "Computer-aided design of nanostructured materials containing trisaza-bridged [60]fullerene." Physica E: Low-dimensional Systems and Nanostructures 29, no. 3-4 (2005): 689–92. http://dx.doi.org/10.1016/j.physe.2005.06.055.

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6

Choo, E. B. L., J. A. C. Stewart, and V. F. Fusco. "Computer-aided design of nonlinear optimum output power mesfet oscillator." Microwave and Optical Technology Letters 1, no. 8 (1988): 277–81. http://dx.doi.org/10.1002/mop.4650010802.

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7

JUNGSUTTIWONG, SIRIPORN, SUPAWADEE NAMUANGRAK, VINICH PROMARAK, TAWEESAK SUDYOADSUK та SORNTHEP VANNARAT. "COMPUTER-AIDED DESIGN OF OLED MATERIALS: A MOLECULAR MODELING APPROACH FOR OPTICAL PROPERTIES OF α-FLUORENYL OLIGOTHIOPHENES". Journal of Theoretical and Computational Chemistry 09, № 06 (2010): 993–1007. http://dx.doi.org/10.1142/s0219633610006158.

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Mono- and di-substituted α-fluorenyl oligothiophenes, FTn and FTFn (n is the number of thiophene units), have been investigated by efficient theoretical approaches, DFT and TDDFT with hybrid functional, B3LYP, and split valence plus polarization (SVP) basis set. The conjugation length was extended by increasing the number thiophene units up to pentamer (n = 1-5). According to our results, the structural and optical properties of these materials can be tuned by varying the number of thiophene units. We also reported a maximum absorption and a maximum emission of an ideal polymer which are in ve

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Devarajan, Padma V., Ganeshchandra S. Sonavane, and Mukesh Doble. "Computer-Aided Molecular Modeling: A Predictive Approach in the Design of Nanoparticulate Drug Delivery System." Journal of Biomedical Nanotechnology 1, no. 4 (2005): 375–83. http://dx.doi.org/10.1166/jbn.2005.051.

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9

Jin, Yuanyuan, Shuai Fan, Guangxin Lv, et al. "Computer-aided drug design of capuramycin analogues as anti-tuberculosis antibiotics by 3D-QSAR and molecular docking." Open Chemistry 15, no. 1 (2017): 299–307. http://dx.doi.org/10.1515/chem-2017-0039.

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AbstractCapuramycin and a few semisynthetic derivatives have shown potential as anti-tuberculosis antibiotics.To understand their mechanism of action and structureactivity relationships a 3D-QSAR and molecular docking studies were performed. A set of 52 capuramycin derivatives for the training set and 13 for the validation set was used. A highly predictive MFA model was obtained with crossvalidated q2 of 0.398, and non-cross validated partial least-squares (PLS) analysis showed a conventional r2 of 0.976 and r2pred of 0.839. The model has an excellent predictive ability. Combining the 3D-QSAR

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10

Adetunji, Olayide Rasaq, Adetona John Adeyemi, and Kayode Iliyasu Okediran. "Computer Aided Design and Analysis of Prototype Rotary Furnace Using Visual Basic Software." Solid State Phenomena 246 (February 2016): 207–12. http://dx.doi.org/10.4028/www.scientific.net/ssp.246.207.

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The rising demand for high quality castings necessitates that vast amount of manufacturing knowledge be incorporated in manufacturing system like computer aided design and manufacturing. Rotary furnace fabrication involves several critical parameters like, capacity of furnace, flame length, length of furnace due to the available installation space and determination of type and thickness of materials needed. A complex relationship exists between these fabrication parameters and hence there is a need to develop models which can capture this complex interrelationship and enable fast computation.

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11

Tanaka, Kazuo, and Masaaki Kojima. "New boundary integral equations for computer-aided design of dielectric waveguide circuits." Journal of the Optical Society of America A 6, no. 5 (1989): 667. http://dx.doi.org/10.1364/josaa.6.000667.

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12

Kumar, Arun. "Computer-aided design of broadband single balanced waveguide mixer at K-band." Microwave and Optical Technology Letters 53, no. 3 (2011): 586–88. http://dx.doi.org/10.1002/mop.25759.

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13

Tsukanov, Alexey A., and Evgeny V. Shilko. "Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination." Materials 13, no. 22 (2020): 5256. http://dx.doi.org/10.3390/ma13225256.

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Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis and experimental testing, the search of the optimal dimensions and geometry of nanopores for the water desalination membranes can be done using computer-aided design. In the present study, we propose and examine the assumption that rectangular nanopores with a high aspect ratio would demonstrate excellent properties in

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14

Alig, R. Casanova, and John R. Fields. "Computer-aided design of electron guns and deflection yokes: A review (Part 2)." Journal of the Society for Information Display 8, no. 2 (2000): 99. http://dx.doi.org/10.1889/1.1828745.

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15

Alig, R. Casanova, and John R. Fields. "Computer-aided design of electron guns and deflection yokes: A review (Part 1)." Journal of the Society for Information Display 5, no. 3 (1997): 203. http://dx.doi.org/10.1889/1.1985154.

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16

Álvarez Elipe, Juan Carlos, and Andrés Díaz Lantada. "Comparative study of auxetic geometries by means of computer-aided design and engineering." Smart Materials and Structures 21, no. 10 (2012): 105004. http://dx.doi.org/10.1088/0964-1726/21/10/105004.

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17

Morrison, Gale. "Advances in the Skin Trade." Mechanical Engineering 121, no. 02 (1999): 40–43. http://dx.doi.org/10.1115/1.1999-feb-1.

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This article discusses biomedical engineers who are producing materials on which human skin cells can thrive to be used as grafts to treat wounds. Advanced Tissue Sciences of La Jolla, Calif., and Molecular Geodesics of Cambridge, MA, are employing not just awe-inspiring molecular and cell biology and biochemical knowledge, but the most advanced skills in computer-aided design, exacting refrigeration systems, micron-level stereolithography, and an understanding of FDA regulations. Advanced Tissue Sciences’ (ATS) ability to create the tissue involves many disciplines-not just cell biology, but

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18

Puppi, Dario, Alessandro Pirosa, Andrea Morelli, and Federica Chiellini. "Design, fabrication and characterization of tailored poly[(R)-3-hydroxybutyrate-co-(R)-3-hydroxyexanoate] scaffolds by computer-aided wet-spinning." Rapid Prototyping Journal 24, no. 1 (2018): 1–8. http://dx.doi.org/10.1108/rpj-03-2016-0037.

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Purpose The purpose of this paper is to describe the fabrication and characterization of poly[(R)-3-hydroxybutyrate-co-(R)-3-hydroxyexanoate] (PHBHHx) tissue engineering scaffolds with anatomical shape and customized porous structure. Design/methodology/approach Scaffolds with external shape and size modeled on a critical size segment of a rabbit’s radius model and an internal macrochanneled porous structure were designed and fabricated by means of a computer-aided wet-spinning (CAWS) technique. Morphological, thermal and mechanical characterization were carried out to assess the effect of the

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19

Faria, J. A. Brandão. "Kirschning and Jansen computer-aided design formulae for the analysis of parallel coupled lines." Microwave and Optical Technology Letters 51, no. 10 (2009): 2466–70. http://dx.doi.org/10.1002/mop.24659.

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20

Zhao, Yuanyuan, Wenwen Gu, and Yu Li. "Molecular design of 1,3,5,7-TetraCN derivatives with reduced bioconcentration using 3D-QSAR modeling, full factorial design, and molecular docking." Journal of Molecular Graphics and Modelling 84 (September 2018): 197–214. http://dx.doi.org/10.1016/j.jmgm.2018.07.006.

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21

Kang, Wol, Jong-Kyoung Park, Woong-Chul Kim, Hae-Young Kim, and Ji-Hwan Kim. "Effects of Different Thickness Combinations of Core and Veneer Ceramics on Optical Properties of CAD-CAM Glass-Ceramics." BioMed Research International 2019 (March 4, 2019): 1–6. http://dx.doi.org/10.1155/2019/5856482.

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The goal of this study was to evaluate the effects of different core and veneer thicknesses on the translucency (T%), average light transmittance (T), translucency parameter (TP), contrast ratio (CR), and spectral reflectance (R) of glass-ceramics using a computer-aided design/computer-aided manufacturing (CAD-CAM) process. In all, 42 specimens (11mm × 11mm) were prepared and divided into six groups (n = 7 for each group). Core materials (IPS e.max CAD; IPS Empress CAD, LT A2 shade) of different thicknesses (0.8, 1.0, and 1.2mm) were fabricated. Each veneer material (thicknesses of 0.7, 0.5, a

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22

Meramo-Hurtado, Samir, Kariana Moreno-Sader, and Ángel D. González-Delgado. "Computer-aided simulation and exergy analysis of TiO2 nanoparticles production via green chemistry." PeerJ 7 (November 25, 2019): e8113. http://dx.doi.org/10.7717/peerj.8113.

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Background The production of photocatalytic nanoparticles such as TiO2 has received increasing interest for biomedical and wastewater treatment applications. However, the conventional synthesis of such materials faces several environmental concerns. Methods In this work, green synthesis is addressed to prepare TiO2 nanoparticles at large scale using Lemongrass (Cymbopogon citratus) and titanium isopropoxide (TTIP). This process was designed and modeled using computer-aided process engineering (CAPE) in order to obtain the extended mass/energy balances, as well as operating parameters. Process

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23

Estrada, Ernesto, and Enrique Molina. "Novel local (fragment-based) topological molecular descriptors for QSPR/QSAR and molecular design." Journal of Molecular Graphics and Modelling 20, no. 1 (2001): 54–64. http://dx.doi.org/10.1016/s1093-3263(01)00100-0.

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24

Wang, Yu-Tzu, Jian-Hong Yu, Lun-Jou Lo, Pin-Hsin Hsu, and CHun-Li Lin. "Developing Customized Dental Miniscrew Surgical Template from Thermoplastic Polymer Material Using Image Superimposition, CAD System, and 3D Printing." BioMed Research International 2017 (2017): 1–8. http://dx.doi.org/10.1155/2017/1906197.

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This study integrates cone-beam computed tomography (CBCT)/laser scan image superposition, computer-aided design (CAD), and 3D printing (3DP) to develop a technology for producing customized dental (orthodontic) miniscrew surgical templates using polymer material. Maxillary bone solid models with the bone and teeth reconstructed using CBCT images and teeth and mucosa outer profile acquired using laser scanning were superimposed to allow miniscrew visual insertion planning and permit surgical template fabrication. The customized surgical template CAD model was fabricated offset based on the tee

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25

Koul, S. K., B. Bhat, and R. Gupta. "Computer-aided design of millimeter-wave Gunn oscillator in suspended strip line with evanescent guide termination." Microwave and Optical Technology Letters 20, no. 3 (1999): 156–60. http://dx.doi.org/10.1002/(sici)1098-2760(19990205)20:3<156::aid-mop2>3.0.co;2-0.

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26

Tanaka, Kazuo, and Masahiro Tanaka. "Optimized computer-aided design of I-shaped subwavelength aperture for high intensity and small spot size." Optics Communications 233, no. 4-6 (2004): 231–44. http://dx.doi.org/10.1016/j.optcom.2004.01.028.

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27

Durikovic, Roman. "Visualization of Large-scale Atomic Interactions During the Melting and Crystallization Process." VLSI Design 13, no. 1-4 (2001): 269–71. http://dx.doi.org/10.1155/2001/95706.

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Atomic-scale material model capable of melting, crystallization and amorphization has been developed to examine the defect formation and crystal growth processes from melted silicon (Si) based on the ordinary Langevin equations of motion. The developed computer system consists of simulation and visualization part. Simulation supports the large-scale molecular-dynamics (MD) clusters with solid/liquid interface responding interactively to the control parameters such as the temperature gradient and pulling speed. Material behaviour simulation is limited to 104 particle objects representing differ

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28

Lantada, Andrés Díaz, Stefan Hengsbach, and Klaus Bade. "Lotus-on-chip: computer-aided design and 3D direct laser writing of bioinspired surfaces for controlling the wettability of materials and devices." Bioinspiration & Biomimetics 12, no. 6 (2017): 066004. http://dx.doi.org/10.1088/1748-3190/aa82e0.

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29

Tanaka, Masahiro, and Kazuo Tanaka. "Boundary integral equations for computer-aided design and simulations of near-field optics: two-dimensional optical manipulator." Journal of the Optical Society of America A 15, no. 1 (1998): 101. http://dx.doi.org/10.1364/josaa.15.000101.

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30

Zhang, Yiyun, Weihong Huang, Xifeng Yin, et al. "Computer-aided design and synthesis of molecular imprinting polymers based on doubly oriented functional multiwalled carbon nanotubes for electrochemically sensing bisphenol A." Reactive and Functional Polymers 157 (December 2020): 104767. http://dx.doi.org/10.1016/j.reactfunctpolym.2020.104767.

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31

Wang, Qi, Mingyue Zheng, Zhimin Huang, et al. "Toward understanding the molecular basis for chemical allosteric modulator design." Journal of Molecular Graphics and Modelling 38 (September 2012): 324–33. http://dx.doi.org/10.1016/j.jmgm.2012.07.006.

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32

Awatsuji, Yasuhiro, Yuu Shiuchi, Aya Komatsu, and Toshihiro Kubota. "Design and fabrication of an optimum holographic optical element lens for a femtosecond laser pulse using a hologram computer-aided design tool." Optics and Lasers in Engineering 44, no. 9 (2006): 975–90. http://dx.doi.org/10.1016/j.optlaseng.2005.06.018.

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33

Durrant, Jacob D., and J. Andrew McCammon. "HBonanza: A computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis." Journal of Molecular Graphics and Modelling 31 (November 2011): 5–9. http://dx.doi.org/10.1016/j.jmgm.2011.07.008.

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34

Kayello, Hamed M., Naresh K. R. Tadisina, Natalia Shlonimskaya, Joseph J. Biernacki, and Donald P. Visco. "An Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor-Part 1. Identification of Surface Tension Reducing Agents and the Search for Shrinkage Reducing Admixtures." Journal of the American Ceramic Society 97, no. 2 (2013): 365–77. http://dx.doi.org/10.1111/jace.12453.

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35

Shlonimskaya, Natalia, Joseph J. Biernacki, Hamed M. Kayello, and Donald P. Visco. "An Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor-Part 2. Evaluating Newly Identified Surface Tension-Reducing Substances for Potential Use as Shrinkage-Reducing Admixtures." Journal of the American Ceramic Society 97, no. 2 (2013): 378–85. http://dx.doi.org/10.1111/jace.12677.

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36

Davidson, J. E., S. L. Hinchley, S. G. Harris, A. Parkin, S. Parsons, and P. A. Tasker. "Molecular dynamics simulations to aid the rational design of organic friction modifiers." Journal of Molecular Graphics and Modelling 25, no. 4 (2006): 495–506. http://dx.doi.org/10.1016/j.jmgm.2006.03.006.

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37

Tian, Yueyi, ChunXu Chen, Xiaotong Xu, et al. "A Review of 3D Printing in Dentistry: Technologies, Affecting Factors, and Applications." Scanning 2021 (July 17, 2021): 1–19. http://dx.doi.org/10.1155/2021/9950131.

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Three-dimensional (3D) printing technologies are advanced manufacturing technologies based on computer-aided design digital models to create personalized 3D objects automatically. They have been widely used in the industry, design, engineering, and manufacturing fields for nearly 30 years. Three-dimensional printing has many advantages in process engineering, with applications in dentistry ranging from the field of prosthodontics, oral and maxillofacial surgery, and oral implantology to orthodontics, endodontics, and periodontology. This review provides a practical and scientific overview of 3

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38

Pique, Michael F. "Visualizing molecular motions." Journal of Molecular Graphics and Modelling 18, no. 4-5 (2000): 554. http://dx.doi.org/10.1016/s1093-3263(00)80127-8.

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39

Yu, Xiuli, Aiying Zhang, Guoyu Sun, and Xuebo Li. "Molecular selectivity design of mitogen-inducible gene-derived phosphopeptides between oncogenic HER kinases." Journal of Molecular Graphics and Modelling 99 (September 2020): 107661. http://dx.doi.org/10.1016/j.jmgm.2020.107661.

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40

Arooj, Qudsia, Gregory J. Wilson, and Feng Wang. "Methodologies in Spectral Tuning of DSSC Chromophores through Rational Design and Chemical-Structure Engineering." Materials 12, no. 24 (2019): 4024. http://dx.doi.org/10.3390/ma12244024.

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The investigation of new photosensitizers for Grätzel-type organic dye-sensitized solar cells (DSSCs) remains a topic of interest for researchers of alternative solar cell materials. Over the past 20 years, considerable and increasing research efforts have been devoted to the design and synthesis of new materials, based on “donor, π-conjugated bridge, acceptor” (D–π–A) organic dye photosensitizers. In this paper, the computational chemistry methods are outlined and the design of organic sensitizers (compounds, dyes) is discussed. With reference to recent literature reports, rational molecular

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41

Wang, Yiqing, Min Yang, and Chuanjian Wu. "Design and Implementation of a pH Sensor for Micro Solution Based on Nanostructured Ion-Sensitive Field-Effect Transistor." Sensors 20, no. 23 (2020): 6921. http://dx.doi.org/10.3390/s20236921.

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pH sensors based on a nanostructured ion-sensitive field-effect transistor have characteristics such as fast response, high sensitivity and miniaturization, and they have been widely used in biomedicine, food detection and disease monitoring. However, their performance is affected by many factors, such as gate dielectric material, channel material and channel thickness. In order to obtain a pH sensor with high sensitivity and fast response, it is necessary to determine the appropriate equipment parameters, which have high processing cost and long production time. In this study, a nanostructure

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42

Bramanti, Ennio, Gabriele Cervino, Floriana Lauritano, et al. "FEM and Von Mises Analysis on Prosthetic Crowns Structural Elements: Evaluation of Different Applied Materials." Scientific World Journal 2017 (2017): 1–7. http://dx.doi.org/10.1155/2017/1029574.

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The aim of this paper is to underline the mechanical properties of dental single crown prosthodontics materials in order to differentiate the possibility of using each material for typical clinical condition and masticatory load. Objective of the investigation is to highlight the stress distribution over different common dental crowns by using computer-aided design software and a three-dimensional virtual model. By using engineering systems of analyses like FEM and Von Mises investigations it has been highlighted the strength over simulated lower first premolar crowns made by chrome cobalt all

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43

Tanaka, Kazuo, and Masahiro Tanaka. "Computer-aided design of dielectric optical waveguide bends by the boundary-element method based on guided-mode extracted integral equations." Journal of the Optical Society of America A 13, no. 7 (1996): 1362. http://dx.doi.org/10.1364/josaa.13.001362.

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44

Lupo, James A., and Ruth Pachter. "Molecular dynamics of bacteriorhodopsin." Journal of Molecular Graphics and Modelling 15, no. 1 (1997): 1–8. http://dx.doi.org/10.1016/s1093-3263(97)00016-8.

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45

Churchwell, Carla J., Mark D. Rintoul, Shawn Martin, et al. "The signature molecular descriptor." Journal of Molecular Graphics and Modelling 22, no. 4 (2004): 263–73. http://dx.doi.org/10.1016/j.jmgm.2003.10.002.

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46

Lu, Shao-Yong, Yong-Jun Jiang, Jing Lv, Tian-Xing Wu, Qing-Sen Yu, and Wei-Liang Zhu. "Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions." Journal of Molecular Graphics and Modelling 28, no. 8 (2010): 766–74. http://dx.doi.org/10.1016/j.jmgm.2010.02.001.

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47

Pacios, Luis F., and Alberto Fernandez. "CheckDen, a program to compute quantum molecular properties on spatial grids." Journal of Molecular Graphics and Modelling 28, no. 2 (2009): 102–12. http://dx.doi.org/10.1016/j.jmgm.2009.04.008.

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48

Thavasiappan, Kumaresan, Mohan Sivakumar Venkatesan, Mohamed Ariffuddeen, Onishi Ponnuchamy, Naveen Ravichandran, and Gunaseelan Murugesan. "Design, analysis, fabrication and testing of PC porous scaffolds using rapid prototyping in clinical applications." Biomedicine 39, no. 2 (2020): 339–45. http://dx.doi.org/10.51248/.v39i2.204.

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Introduction and Aim: Rapid prototyping is an advanced fabricating method, where three dimensional objects are built precisely from their three-dimensional computer aided design models in a very short duration. In contrast to traditional machining methods, most of the rapid prototyping techniques tend to fabricate parts based on additive manufacturing process. Fabrication of biomaterial into 3-D scaffold structures is the next vital step in the development of bone implants depending on bone injuries of individual patients, and it is highly demanding among the Indian orthopedic surgeons for tre

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49

Li, Jian, Lin Zhang, and Yan Sun. "Molecular basis of the initial platelet adhesion in arterial thrombosis: Molecular dynamics simulations." Journal of Molecular Graphics and Modelling 37 (July 2012): 49–58. http://dx.doi.org/10.1016/j.jmgm.2012.04.002.

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50

Park, Hwangseo, Sungmin Ko, and Young Ho Jeon. "Force field design and molecular dynamics simulations of factor-inhibiting HIF-1 and its complex with known inhibitors: Implications for rational inhibitor design." Journal of Molecular Graphics and Modelling 29, no. 2 (2010): 221–28. http://dx.doi.org/10.1016/j.jmgm.2010.06.009.

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