Works matching DE "COMPUTER-assisted molecular design"

Results: 365

Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203775

By:

Zheng, Xiao;
Nagura, Kazuhiko;
Takaya, Tomohisa;
Hashi, Kenjiro;
Nakanishi, Takashi

Publication type:

Article

Synthesis of 1‐Aminoisoquinolines and Their Application in a Host‐Guest Doped Strategy To Construct Ultralong Room‐Temperature Phosphorescence Materials for Bioimaging.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202909

By:

Chen, Lepeng;
Xiong, Wenzhang;
Ma, Yaogeng;
Ge, Jing‐Yuan;
Lv, Ningning;
Wu, Xuan;
Chen, Jiuxi;
Chen, Zhongyan

Publication type:

Article

Probing the Lewis Acidity of Boronic Acids through Interactions with Arene Substituents.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202104044

By:

Jian, Jie;
Hammink, Roel;
McKenzie, Christine J.;
Bickelhaupt, F. Matthias;
Poater, Jordi;
Mecinović, Jasmin

Publication type:

Article

Cover Feature: Rational Molecular Design of Multifunctional Blue‐Emitting Materials Based on Phenanthroimidazole Derivatives. (Chem. Eur. J. 25/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 25, p. 7187, doi. 10.1002/chem.202100498

By:

Chen, Xiang;
Zhang, Hao;
Tan, Hong‐Ji;
Yang, Liu;
Qin, Peng;
Zheng, Xu‐Hui;
Tang, Shan‐Shun;
Liu, Yu;
Tong, Qing‐Xiao

Publication type:

Article

Rational Molecular Design of Multifunctional Blue‐Emitting Materials Based on Phenanthroimidazole Derivatives.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 25, p. 7275, doi. 10.1002/chem.202005214

By:

Chen, Xiang;
Zhang, Hao;
Tan, Hong‐Ji;
Yang, Liu;
Qin, Peng;
Zheng, Xu‐Hui;
Tang, Shan‐Shun;
Liu, Yu;
Tong, Qing‐Xiao

Publication type:

Article

Asymmetric Acceptor–Donor–Acceptor Polymers with Fast Charge Carrier Transfer for Solar Hydrogen Production.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 3, p. 939, doi. 10.1002/chem.202003856

By:

Li, Guosheng;
Xie, Zhipeng;
Wang, Qi;
Chen, Xiong;
Zhang, Yongfan;
Wang, Xinchen

Publication type:

Article

Frontispiece: Discovery of Structural Complexity through Self‐Assembly of Molecules Containing Rodlike Components.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 30, p. 1, doi. 10.1002/chem.202083061

By:

Zhang, Ruimeng;
Su, Zebin;
Yan, Xiao‐Yun;
Huang, Jiahao;
Shan, Wenpeng;
Dong, Xue‐Hui;
Feng, Xueyan;
Lin, Zhiwei;
Cheng, Stephen Z. D.

Publication type:

Article

Discovery of Structural Complexity through Self‐Assembly of Molecules Containing Rodlike Components.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 30, p. 6741, doi. 10.1002/chem.201905432

By:

Zhang, Ruimeng;
Su, Zebin;
Yan, Xiao‐Yun;
Huang, Jiahao;
Shan, Wenpeng;
Dong, Xue‐Hui;
Feng, Xueyan;
Lin, Zhiwei;
Cheng, Stephen Z. D.

Publication type:

Article

Self‐Assembly of DNA–Peptide Supermolecules: Coiled‐Coil Peptide Structures Templated by d‐DNA and l‐DNA Triplexes Exhibit Chirality‐Independent but Orientation‐Dependent Stabilizing Cooperativity.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 25, p. 5676, doi. 10.1002/chem.201905636

By:

Lou, Chenguang;
Boesen, Josephine Tuborg;
Christensen, Niels Johan;
Sørensen, Kasper K.;
Thulstrup, Peter W.;
Pedersen, Martin Nors;
Giralt, Ernest;
Jensen, Knud J.;
Wengel, Jesper

Publication type:

Article

Directed meta-Selective Bromination of Arenes with Ruthenium Catalysts.

Published in:

Angewandte Chemie, 2015, v. 127, n. 50, p. 15499, doi. 10.1002/ange.201507100

By:

Qingzhen Yu;
Le'an Hu;
Yue Wang;
Shasha Zheng;
Jianhui Huang

Publication type:

Article

Curved Oligophenylenes as Donors in Shape-Persistent Donor-Acceptor Macrocycles with Solvatofluorochromic Properties.

Published in:

Angewandte Chemie, 2015, v. 127, n. 33, p. 9782, doi. 10.1002/ange.201503397

By:

Kuwabara, Takuya;
Orii, Jun;
Segawa, Yasutomo;
Itami, Kenichiro

Publication type:

Article

Oxygen Evolution Catalyzed by a Mononuclear Ruthenium Complex Bearing Pendant SO3− Groups.

Published in:

Angewandte Chemie, 2015, v. 127, n. 27, p. 8092, doi. 10.1002/ange.201503365

By:

Yoshida, Masaki;
Kondo, Mio;
Torii, Sena;
Sakai, Ken;
Masaoka, Shigeyuki

Publication type:

Article

Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands.

Published in:

Angewandte Chemie, 2015, v. 127, n. 5, p. 1571, doi. 10.1002/ange.201410201

By:

Rodrigues, Tiago;
Hauser, Nadine;
Reker, Daniel;
Reutlinger, Michael;
Wunderlin, Tiffany;
Hamon, Jacques;
Koch, Guido;
Schneider, Gisbert

Publication type:

Article

Kinetic Control over Pathway Complexity in Supramolecular Polymerization through Modulating the Energy Landscape by Rational Molecular Design.

Published in:

Angewandte Chemie, 2014, v. 126, n. 52, p. 14591, doi. 10.1002/ange.201407302

By:

Ogi, Soichiro;
Fukui, Tomoya;
Jue, Melinda L.;
Takeuchi, Masayuki;
Sugiyasu, Kazunori

Publication type:

Article

Zwitterionische Polymere mit antimikrobiellen und Nonfouling-Eigenschaften.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 1774, doi. 10.1002/ange.201304060

By:

Mi, Luo;
Jiang, Shaoyi

Publication type:

Article

Enhancing hydrolysis of lignocellulosic biomass through molecular modification of lytic polysaccharide monooxygenase from Aspergillus niger.

Published in:

Cellulose, 2024, v. 31, n. 12, p. 7353, doi. 10.1007/s10570-024-06047-9

By:

Chen, Ru;
Yu, Shuo;
Chen, Feifan;
Cui, Xinyu;
Wang, Shuang;
Zhang, Huan;
Zhang, Cuiying;
Du, Liping;
Ma, Lijuan

Publication type:

Article

Design of formulated fragrant products using rough set machine learning and molecular design tools.

Published in:

Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2024, v. 203, p. 305, doi. 10.1016/j.cherd.2024.01.055

By:

Chew, Yick Eu;
Lee, Ho Yan;
Heng, Yi Peng;
Tiew, Shie Teck;
Chong, Jia Wen;
Chemmangattuvalappil, Nishanth G.

Publication type:

Article

A predictive model for the techno-economic assessment of CO[formula omitted] chemisorption processes applicable to a large number of amine solvents.

Published in:

Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2023, v. 200, p. 615, doi. 10.1016/j.cherd.2023.11.007

By:

Lee, Ye Seol;
Jackson, George;
Galindo, Amparo;
Adjiman, Claire S.

Publication type:

Article

Impact of solvent selection on batch and flow syntheses for heterogeneous hydrogenation in drug substance manufacturing: A model-based analysis.

Published in:

Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2023, v. 189, p. 156, doi. 10.1016/j.cherd.2022.11.012

By:

Kim, Junu;
Hayashi, Yusuke;
Badr, Sara;
Nakanishi, Hayao;
Sugiyama, Hirokazu

Publication type:

Article

Comprehensive binary interaction mapping of τ phosphotyrosine sites with SH2 domains in the human genome: Implications for the rational design of self-inhibitory phosphopeptides to target τ hyperphosphorylation signaling in Alzheimer's Disease.

Published in:

Amino Acids, 2022, v. 54, n. 6, p. 859, doi. 10.1007/s00726-022-03171-3

By:

Bao, Zhonglei;
Liu, Jianghua;
Fu, Jin

Publication type:

Article

modlAMP: Python for antimicrobial peptides.

Published in:

Bioinformatics, 2017, v. 33, n. 17, p. 2753, doi. 10.1093/bioinformatics/btx285

By:

Müller, Alex T.;
Gabernet, Gisela;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Screening for New Efficient and Sustainable-by-Design Solvents to Assist the Extractive Fermentation of Glucose to Bioethanol Fuels.

Published in:

Separations (2297-8739), 2022, v. 9, n. 3, p. 60, doi. 10.3390/separations9030060

By:

Marcoulaki, Effie;
Baxevanidis, Pantelis

Publication type:

Article

Organic and Hybrid Thermoelectrics.

Published in:

Advanced Electronic Materials, 2019, v. 5, n. 11, p. N.PAG, doi. 10.1002/aelm.201900650

By:

Liang, Ziqi;
Chen, Lidong;
Bazan, Guillermo C.

Publication type:

Article

Study on synthesis and thermodynamic properties of 1-(1-pyridinium-1-yl) pentane-(1-methylpiperidinium) bi [bis (trifluoromethanesulfonyl) imide].

Published in:

Journal of Zhengzhou University of Light Industry, Natural Science Edition, 2014, v. 29, n. 5, p. 12, doi. 10.3969/j.issn.2095-476X.2014.05.003

By:

WANG Jun;
WANG Man-man;
YANG Xu-zhao;
ZOU Wen-yuan;
CHEN Xiang;
SONG Hao

Publication type:

Article

Improved Inhibitors Targeting the Thymidylate Kinase of Multidrug-Resistant Mycobacterium tuberculosis with Favorable Pharmacokinetics.

Published in:

Life (2075-1729), 2025, v. 15, n. 2, p. 173, doi. 10.3390/life15020173

By:

Konate, Souleymane;
Allangba, Koffi N'Guessan Placide Gabin;
Fofana, Issouf;
N'Guessan, Raymond Kre;
Megnassan, Eugene;
Miertus, Stanislav;
Frecer, Vladimir

Publication type:

Article

An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis.

Published in:

Molecular Informatics, 2023, v. 42, n. 12, p. 1, doi. 10.1002/minf.202300072

By:

Wang, Xiaoyu;
Zhang, Xinyuan;
Zhou, Jie;
Wang, Weiping;
Wang, Xiaoliang;
Xu, Bailing

Publication type:

Article

From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology.

Published in:

Biofuels, Bioproducts & Biorefining, 2014, v. 8, n. 3, p. 438, doi. 10.1002/bbb.1480

By:

Bergez‐Lacoste, Manon;
Thiebaud‐Roux, Sophie;
De Caro, Pascale;
Fabre, Jean‐François;
Gerbaud, Vincent;
Mouloungui, Zéphirin

Publication type:

Article

Creation of Elite Rice with High-Yield, Superior-Quality and High Resistance to Brown Planthopper Based on Molecular Design.

Published in:

Rice (19398425), 2022, v. 15, n. 1, p. 1, doi. 10.1186/s12284-022-00563-7

By:

Liu, Manman;
Fan, Fengfeng;
He, Shihao;
Guo, Yu;
Chen, Gaili;
Li, Nannan;
Li, Nengwu;
Yuan, Huanran;
Si, Fengfeng;
Yang, Fang;
Li, Shaoqing

Publication type:

Article

A novel descriptor based on atom-pair properties.

Published in:

Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-016-0187-6

By:

Kuroda, Masataka

Publication type:

Article

Computer-Aided Design of Peptidomimetic Inhibitors of Falcipain-3: QSAR and Pharmacophore Models.

Published in:

Scientia Pharmaceutica, 2021, v. 89, n. 4, p. 1, doi. 10.3390/scipharm89040044

By:

Bekono, Boris D.;
Esmel, Akori E.;
Dali, Brice;
Ntie-Kang, Fidele;
Keita, Melalie;
Owono, Luc C. O.;
Megnassan, Eugene

Publication type:

Article

Sequence-Specific DNA Recognition with Designed Peptides.

Published in:

European Journal of Organic Chemistry, 2018, v. 2018, n. 3, p. 249, doi. 10.1002/ejoc.201700988

By:

Boga, Sonia;
Bouzada, David;
García Peña, Diego;
Vázquez López, Miguel;
Vázquez, M. Eugenio

Publication type:

Article

Twisted Diarylnitroxides: An Efficient Route for Radical Stabilization.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 32, p. 4726, doi. 10.1002/ejoc.201700947

By:

Levitskiy, Oleg A.;
Eremin, Dmitry B.;
Bogdanov, Alexey V.;
Magdesieva, Tatiana V.

Publication type:

Article

A BODIPY-Based Water-Soluble Fluorescent Probe for Mitochondria Targeting.

Published in:

European Journal of Organic Chemistry, 2016, v. 2016, n. 16, p. 2851, doi. 10.1002/ejoc.201600238

By:

Sui, Binglin;
Tang, Simon;
Woodward, Adam W.;
Kim, Bosung;
Belfield, Kevin D.

Publication type:

Article

2016 Nobel Prize in Chemistry.

Published in:

Resonance: Journal of Science Education, 2017, v. 22, n. 9, p. 835, doi. 10.1007/s12045-017-0538-2

By:

Jayaraman, N.

Publication type:

Article

Molecular design and synthesis of thermotropic liquid crystalline poly(amide imide)s with high thermal stability and solubility.

Published in:

e-Polymers, 2017, v. 17, n. 2, p. 199, doi. 10.1515/epoly-2016-0288

By:

Wang, Yanbin;
Lu, Guangming;
Wang, Wenjie;
Cao, Meng;
Luo, Zhonglin;
Shao, Ningning;
Wang, Biaobing

Publication type:

Article

Photoactivation of Ligands for Extrinsically and Intrinsically Triggered Disassembly of Amphiphilic Nanoassemblies.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 8, p. 1789, doi. 10.1002/chem.201705217

By:

Gao, Jingjing;
Liu, Xiaochi;
Secinti, Hatice;
Jiang, Ziwen;
Munkhbat, Oyuntuya;
Xu, Yisheng;
Guo, Xuhong;
Thayumanavan, S.

Publication type:

Article

A Simple Route to Strong Carbon-13 NMR Signals Detectable for Several Minutes.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 44, p. 10496, doi. 10.1002/chem.201702767

By:

Roy, Soumya S.;
Norcott, Philip;
Rayner, Peter J.;
Green, Gary G. R.;
Duckett, Simon B.

Publication type:

Article

Breaking the Gordian Knot in the Structural Chemistry of Polyoxometalates: Copper(II)-Oxo/Hydroxo Clusters.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 33, p. 7841, doi. 10.1002/chem.201605876

By:

Kondinski, Aleksandar;
Monakhov, Kirill Yu.

Publication type:

Article

Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared Luminescence.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 32, p. 7642, doi. 10.1002/chem.201700947

By:

Zhou, Yunyun;
Zhuang, Yaping;
Li, Xin;
Ågren, Hans;
Yu, Lin;
Ding, Jiandong;
Zhu, Liangliang

Publication type:

Article

Molecular Design Principles for Near-Infrared Absorbing and Emitting Indolizine Dyes.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15536, doi. 10.1002/chem.201603165

By:

Huckaba, Aron J.;
Yella, Aswani;
McNamara, Louis E.;
Steen, April E.;
Murphy, J. Scott;
Carpenter, Casey A.;
Puneky, George D.;
Hammer, Nathan I.;
Nazeeruddin, Mohammad Khaja;
Grätzel, Michael;
Delcamp, Jared H.

Publication type:

Article

Rational Molecular Design and Synthesis of Highly Thermo- and Photostable Near-Infrared-Absorbing Heptamethine Cyanine Dyes with the Use of Fluorine Atoms.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 35, p. 12282, doi. 10.1002/chem.201602955

By:

Funabiki, Kazumasa;
Yagi, Kazutaka;
Ueta, Masato;
Nakajima, Mitsuru;
Horiuchi, Masako;
Kubota, Yasuhiro;
Mastui, Masaki

Publication type:

Article

Rational Design of Push-Pull Fluorene Dyes: Synthesis and Structure-Photophysics Relationship.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 30, p. 10627, doi. 10.1002/chem.201600581

By:

Shaya, Janah;
Fontaine ‐ Vive, Fabien;
Michel, Benoît Y.;
Burger, Alain

Publication type:

Article

Highly Fluorescent Flavins: Rational Molecular Design for Quenching Protection Based on Repulsive and Attractive Control of Molecular Alignment.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 25, p. 9171, doi. 10.1002/chem.201406346

By:

Suzuki, Haruka;
Inoue, Ryo;
Kawamorita, Soichiro;
Komiya, Naruyoshi;
Imada, Yasushi;
Naota, Takeshi

Publication type:

Article

Rational Design and Application of a Redox-Active, Photoresponsive, Discrete Metallogelator.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 21, p. 7695, doi. 10.1002/chem.201500704

By:

Afrasiabi, Rouzbeh;
Kraatz, Heinz ‐ Bernhard

Publication type:

Article

Molecular design and pre-oxidation mechanism of acrylonitrile copolymer used as carbon fiber precursor.

Published in:

Journal of Polymer Research, 2013, v. 20, n. 12, p. 1, doi. 10.1007/s10965-013-0318-y

By:

Ju, Anqi;
Liu, Zixiao;
Luo, Miao;
Xu, Hongyao;
Ge, Mingqiao

Publication type:

Article

Improving the stability of peptidic radiotracers by the introduction of artificial scaffolds: which structure element is most useful?

Published in:

Journal of Labelled Compounds & Radiopharmaceuticals, 2015, v. 58, n. 10, p. 395, doi. 10.1002/jlcr.3315

By:

Bacher, Lisa;
Fischer, Gabriel;
Litau, Shanna;
Schirrmacher, Ralf;
Wängler, Björn;
Baller, Marko;
Wängler, Carmen

Publication type:

Article

A Theoretical Design of Chiral Molecules through Conformational Lock towards Circularly Polarized Luminescence.

Published in:

Photonics, 2022, v. 9, n. 8, p. 532, doi. 10.3390/photonics9080532

By:

Wang, Lewen;
He, Tengfei;
Liao, Hailiang;
Luo, Yige;
Ou, Wen;
Yu, Yinye;
Yue, Wan;
Long, Guankui;
Wei, Xingzhan;
Zhou, Yecheng

Publication type:

Article

Computational Development of Inhibitors of Plasmid-Borne Bacterial Dihydrofolate Reductase.

Published in:

Antibiotics (2079-6382), 2022, v. 11, n. 6, p. 779, doi. 10.3390/antibiotics11060779

By:

Silva, Pedro J.

Publication type:

Article

Development of CAMD based on the hybrid gene algorithm and simulated annealing algorithm and the application on solvent selection.

Published in:

Canadian Journal of Chemical Engineering, 2017, v. 95, n. 4, p. 767, doi. 10.1002/cjce.22724

By:

Liu, Botan;
Wen, Yantong;
Zhang, Xuegang

Publication type:

Article

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-98597-2

By:

Zaboli, Ameneh;
Raissi, Heidar;
Farzad, Farzaneh

Publication type:

Article