Works matching DE "COMPUTER-assisted molecular design"

Results: 384

COSMO‐CAMPED – Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 416, doi. 10.1002/cite.202200144

By:

Polte, Lukas;
Raßpe‐Lange, Lukas;
Latz, Filip;
Jupke, Andreas;
Leonhard, Kai

Publication type:

Article

Computer‐Aided Molecular and Process Design.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 299, doi. 10.1002/cite.202370302

By:

Asprion, Norbert;
Bardow, André;
Mairhofer, Jonas;
Schilling, Johannes

Publication type:

Article

An Overview of Computer‐aided Molecular and Process Design.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 315, doi. 10.1002/cite.202200172

By:

Iftakher, Ashfaq;
Monjur, Mohammed Sadaf;
Hasan, M. M. Faruque

Publication type:

Article

Using Artificial Neural Networks to Predict Physical Properties of Membrane Polymers.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 363, doi. 10.1002/cite.202200102

By:

Bestwick, Tate;
Beckmann, Jessica;
Camarda, Kyle V.

Publication type:

Article

Ex‐Ante Optimal Design of Sustainable Phase Change Materials for Latent Heat Storage.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 427, doi. 10.1002/cite.202200099

By:

Geroulis, Ioannis;
Kokossis, Antonis;
Marcoulaki, Effie

Publication type:

Article

From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry.

Published in:

Chemie Ingenieur Technik (CIT), 2023, v. 95, n. 3, p. 368, doi. 10.1002/cite.202200098

By:

Fleitmann, Lorenz;
Gertig, Christoph;
Scheffczyk, Jan;
Schilling, Johannes;
Leonhard, Kai;
Bardow, André

Publication type:

Article

Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry.

Published in:

Chemie Ingenieur Technik (CIT), 2020, v. 92, n. 10, p. 1489, doi. 10.1002/cite.202000112

By:

Gertig, Christoph;
Fleitmann, Lorenz;
Schilling, Johannes;
Leonhard, Kai;
Bardow, André

Publication type:

Article

Anti-freezing, mechanically robust polyelectrolyte hydrogels cross-linked with natural phytic acid for high-performance flexible solid-state supercapacitors.

Published in:

Journal of Materials Science, 2025, v. 60, n. 24, p. 10038, doi. 10.1007/s10853-025-11026-x

By:

Guo, Qingli;
Wang, Kaixuan;
Lian, Xiao;
Xu, Chunyan;
Niu, Helin

Publication type:

Article

Review of crosslinked and non-crosslinked copolyesters for tissue engineering and drug delivery.

Published in:

Polymer International, 2014, v. 63, n. 3, p. 393, doi. 10.1002/pi.4658

By:

Zhao, Xiong ‐ Yan;
Sun, Lu;
Wang, Ming ‐ Zhu;
Sun, Zhan ‐ Ying;
Xie, Jiang

Publication type:

Article

The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

Published in:

Molecules, 2022, v. 27, n. 5, p. 1487, doi. 10.3390/molecules27051487

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Design, Characterization and Applications of Functional Nanomaterials.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7097, doi. 10.3390/molecules26237097

By:

Fabbiani, Marco;
Cesano, Federico;
Pellegrino, Francesco;
Negri, Chiara

Publication type:

Article

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4720, doi. 10.3390/molecules25204720

By:

Jóźwiak, Kinga;
Jezierska, Aneta;
Panek, Jarosław J.;
Goremychkin, Eugene A.;
Tolstoy, Peter M.;
Shenderovich, Ilya G.;
Filarowski, Aleksander;
Sánchez, Goar

Publication type:

Article

The Molecular Design of Active Sites in Nanoporous Materials for Sustainable Catalysis.

Published in:

Molecules, 2017, v. 22, n. 12, p. 2127, doi. 10.3390/molecules22122127

By:

Chapman, Stephanie;
Potter, Matthew E.;
Raja, Robert

Publication type:

Article

XRRpred: accurate predictor of crystal structure quality from protein sequence.

Published in:

Bioinformatics, 2021, v. 37, n. 23, p. 4366, doi. 10.1093/bioinformatics/btab509

By:

Ghadermarzi, Sina;
Krawczyk, Bartosz;
Song, Jiangning;
Kurgan, Lukasz

Publication type:

Article

Towards next-generation diagnostics for tuberculosis: identification of novel molecular targets by large-scale comparative genomics.

Published in:

Bioinformatics, 2020, v. 36, n. 4, p. 985, doi. 10.1093/bioinformatics/btz729

By:

Goig, Galo A;
Torres-Puente, Manuela;
Mariner-Llicer, Carla;
Villamayor, Luis M;
Chiner-Oms, Álvaro;
Gil-Brusola, Ana;
Borrás, Rafael;
Espadas, Iñaki Comas

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

Novel inorganic crystal structures predicted using autonomous simulation agents.

Published in:

Scientific Data, 2022, v. 9, n. 1, p. 1, doi. 10.1038/s41597-022-01438-8

By:

Ye, Weike;
Lei, Xiangyun;
Aykol, Muratahan;
Montoya, Joseph H.

Publication type:

Article

In Silico Approach for Early Antimalarial Drug Discovery: De Novo Design of Virtual Multi-Strain Antiplasmodial Inhibitors.

Published in:

Microorganisms, 2025, v. 13, n. 7, p. 1620, doi. 10.3390/microorganisms13071620

By:

Kleandrova, Valeria V.;
Cordeiro, M. Natália D. S.;
Speck-Planche, Alejandro

Publication type:

Article

有机朗肯循环系统工质设计与系统参数的同步优化.

Published in:

Journal of Guangdong University of Technology, 2020, v. 37, n. 1, p. 69, doi. 10.12052/gdutxb.190009

By:

王羽鹏;
罗向龙;
梁俊伟;
陈健勇;
杨智;
陈颖

Publication type:

Article

Structure-based design of an antibacterial peptide from the Myotoxin II sequence, evaluating its effectiveness against Gram-negative bacteria and its safety.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-08397-1

By:

Huertas, Tatiana;
Millán, Diana;
Fonseca-Benítez, Angela V.;
Guevara-Pulido, James

Publication type:

Article

Rational molecular engineering of cyclopentadithiophene-bridged D-A-π-A sensitizers combining high photovoltaic efficiency with rapid dye adsorption.

Published in:

Scientific Reports, 2015, p. 11330, doi. 10.1038/srep11330

By:

Chai, Qipeng;
Li, Wenqin;
Liu, Jingchuan;
Geng, Zhiyuan;
Tian, He;
Zhu, Wei-hong

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

Investigation of the influence of temporary energy depositions on the structure of aqueous solutions.

Published in:

Metallurgical & Mining Industry, 2015, n. 12, p. 130

By:

Utelbayeva, Akmaral;
Sharipov, Rustam;
Utelbayev, Bolysbek;
Suleimenov, Essen

Publication type:

Article

A dendritic hexamer acceptor enables 19.4% efficiency with exceptional stability in organic solar cells.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56225-x

By:

Jia, Tao;
Lin, Tao;
Yang, Yang;
Wu, Lunbi;
Cai, Huimin;
Zhang, Zesheng;
Lin, Kangfeng;
Hai, Yulong;
Luo, Yongmin;
Ma, Ruijie;
Li, Yao;
Dela Peña, Top Archie;
Liu, Sha;
Zhang, Jie;
Liu, Chunchen;
Chen, Junwu;
Wu, Jiaying;
Liu, Shengjian;
Huang, Fei

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

On the Misleading Use of QF32 for QSAR Model Comparison.

Published in:

Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800029

By:

Consonni, Viviana;
Todeschini, Roberto;
Ballabio, Davide;
Grisoni, Francesca

Publication type:

Article

Cheminformatics in Drug Discovery, an Industrial Perspective.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800041

By:

Chen, Hongming;
Kogej, Thierry;
Engkvist, Ola

Publication type:

Article

Application of Generative Autoencoder in <italic>De Novo</italic> Molecular Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700123

By:

Blaschke, Thomas;
Olivecrona, Marcus;
Engkvist, Ola;
Bajorath, Jürgen;
Chen, Hongming

Publication type:

Article

De novo Drug Design - Ye olde Scoring Problem Revisited.

Published in:

2017

By:

Schneider, Gisbert;
Funatsu, Kimito;
Okuno, Yasushi;
Winkler, Dave

Publication type:

Editorial

Applicability Domains and Consistent Structure Generation.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600032

By:

Kaneko, Hiromasa;
Funatsu, Kimito

Publication type:

Article

Multiple-parameter Optimization in Drug Discovery: Example of the 5-HT1B GPCR.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 599, doi. 10.1002/minf.201600056

By:

Glen, Robert Charles;
Galloway, Warren R. J. D.;
Spring, David R.;
Liwiki, Gemma

Publication type:

Article

Contents: Mol. Inf. 5/2015.

Published in:: Molecular Informatics, 2015, v. 34, n. 5, p. 258, doi. 10.1002/minf.201590010
Publication type:: Article

Virtually Designed Triclosan-Based Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis and of Plasmodium falciparum.

Published in:

Molecular Informatics, 2015, v. 34, n. 5, p. 292, doi. 10.1002/minf.201400141

By:

Owono Owono, Luc C.;
Ntie‐Kang, Fidele;
Keita, Melalie;
Megnassan, Eugene;
Frecer, Vladimir;
Miertus, Stanislav

Publication type:

Article

Data Mining of Chemogenomics Data Using Bi-Modal PLS Methods and Chemical Interpretation for Molecular Design.

Published in:

Molecular Informatics, 2014, v. 33, n. 11/12, p. 749, doi. 10.1002/minf.201400061

By:

Hasegawa, Kiyoshi;
Funatsu, Kimito

Publication type:

Article

Graphical Abstract: Mol. Inf. 4/2014.

Published in:: Molecular Informatics, 2014, v. 33, n. 4, p. 252, doi. 10.1002/minf.201490010
Publication type:: Article

Perovskite Solar Cells: High‐Performance and Stable Perovskite Solar Cells Based on Dopant‐Free Arylamine‐Substituted Copper(II) Phthalocyanine Hole‐Transporting Materials (Adv. Energy Mater. 26/2019).

Published in:

Advanced Energy Materials, 2019, v. 9, n. 26, p. N.PAG, doi. 10.1002/aenm.201970104

By:

Feng, Yaomiao;
Hu, Qikun;
Rezaee, Ehsan;
Li, Minzhang;
Xu, Zong‐Xiang;
Lorenzoni, Andrea;
Mercuri, Francesco;
Muccini, Michele

Publication type:

Article

High‐Performance and Stable Perovskite Solar Cells Based on Dopant‐Free Arylamine‐Substituted Copper(II) Phthalocyanine Hole‐Transporting Materials.

Published in:

Advanced Energy Materials, 2019, v. 9, n. 26, p. N.PAG, doi. 10.1002/aenm.201901019

By:

Feng, Yaomiao;
Hu, Qikun;
Rezaee, Ehsan;
Li, Minzhang;
Xu, Zong‐Xiang;
Lorenzoni, Andrea;
Mercuri, Francesco;
Muccini, Michele

Publication type:

Article

Recent Development of Quinoxaline Based Polymers/Small Molecules for Organic Photovoltaics.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 21, p. n/a, doi. 10.1002/aenm.201700575

By:

Gedefaw, Desta;
Prosa, Mario;
Bolognesi, Margherita;
Seri, Mirko;
Andersson, Mats R.

Publication type:

Article

Thiophene Rings Improve the Device Performance of Conjugated Polymers in Polymer Solar Cells with Thick Active Layers.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 19, p. n/a, doi. 10.1002/aenm.201700519

By:

Duan, Chunhui;
Gao, Ke;
Colberts, Fallon J. M.;
Liu, Feng;
Meskers, Stefan C. J.;
Wienk, Martijn M.;
Janssen, René A. J.

Publication type:

Article

Small is Powerful: Recent Progress in Solution-Processed Small Molecule Solar Cells.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 10, p. n/a, doi. 10.1002/aenm.201602242

By:

Collins, Samuel D.;
Ran, Niva A.;
Heiber, Michael C.;
Nguyen, Thuc-Quyen

Publication type:

Article

Suppression of Water Absorption by Molecular Design of Ionic Liquid Electrolyte for Li-Air Battery.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 3, p. n/a, doi. 10.1002/aenm.201601753

By:

Thomas, Morgan L.;
Oda, Yoshiki;
Tatara, Ryoichi;
Kwon, Hoi‐Min;
Ueno, Kazuhide;
Dokko, Kaoru;
Watanabe, Masayoshi

Publication type:

Article

Inter-Fullerene Electronic Coupling Controls the Efficiency of Photoinduced Charge Generation in Organic Bulk Heterojunctions.

Published in:

Advanced Energy Materials, 2016, v. 6, n. 24, p. n/a, doi. 10.1002/aenm.201601427

By:

Larson, Bryon W.;
Reid, Obadiah G.;
Coffey, David C.;
Avdoshenko, Stanislav M.;
Popov, Alexey A.;
Boltalina, Olga V.;
Strauss, Steven H.;
Kopidakis, Nikos;
Rumbles, Garry

Publication type:

Article

Side-Chain Engineering for Fine-Tuning of Energy Levels and Nanoscale Morphology in Polymer Solar Cells.

Published in:

Advanced Energy Materials, 2014, v. 4, n. 10, p. n/a, doi. 10.1002/aenm.201400087

By:

Lee, Jaewon;
Kim, Min;
Kang, Boseok;
Jo, Sae Byeok;
Kim, Heung Gyu;
Shin, Jisoo;
Cho, Kilwon

Publication type:

Article

Computer-aided molecular design of (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule targeted agents in prostate cancer.

Published in:

Arabian Journal of Chemistry, 2019, v. 12, n. 8, p. 2150, doi. 10.1016/j.arabjc.2014.11.063

By:

Shiri, F.;
Bakhshayesh, S.M.;
Ghasemi, Jahan B.

Publication type:

Article

Molecular electronics: an Australian perspective.

Published in:

Australian Journal of Chemistry, 2023, v. 76, n. 9, p. 559, doi. 10.1071/CH23008

By:

Reimers, Jeffrey R.;
Low, Paul J.

Publication type:

Article

Molecular Design of Phenanthrenequinone Derivatives as Organic Cathode Materials.

Published in:

ChemSusChem, 2018, v. 11, n. 7, p. 1215, doi. 10.1002/cssc.201702344

By:

Zhao, Liu‐Bin;
Gao, Shu‐Ting;
He, Rongxing;
Shen, Wei;
Li, Ming

Publication type:

Article

Molecular Engineering of Organic Dyes with a Hole-Extending Donor Tail for Efficient All-Solid-State Dye-Sensitized Solar Cells.

Published in:

ChemSusChem, 2015, v. 8, n. 15, p. 2529, doi. 10.1002/cssc.201500309

By:

Lu, JianfENg;
Chang, Yu ‐ ChENg;
ChENg, Hsu ‐ Yang;
Wu, Hui ‐ Ping;
ChENg, Yibing;
Wang, Mingkui;
Diau, Eric Wei ‐ Guang

Publication type:

Article

Design, Synthesis, and Evaluation of Nonaqueous Silylamines for Efficient CO<sub>2</sub> Capture.

Published in:

ChemSusChem, 2014, v. 7, n. 1, p. 299, doi. 10.1002/cssc.201300438

By:

Switzer, Jackson R.;
Ethier, Amy L.;
Hart, Emily C.;
Flack, Kyle M.;
Rumple, Amber C.;
Donaldson, Jordan C.;
Bembry, Ashley T.;
Scott, OwEN M.;
Biddinger, Elizabeth J.;
Talreja, Manish;
Song, Myoung ‐ Geun;
Pollet, Pamela;
Eckert, Charles A.;
Liotta, Charles L.

Publication type:

Article

Inhibition of complement activation, myeloperoxidase, NET formation and oxidant activity by PIC1 peptide variants.

Published in:

PLoS ONE, 2019, v. 14, n. 12, p. N.PAG, doi. 10.1371/journal.pone.0226875

By:

Hair, Pamela S.;
Enos, Adrianne I.;
Krishna, Neel K.;
Cunnion, Kenji M.

Publication type:

Article

Synthesis, self-assembly and photophysical properties of AIEE-active triphenylamine-based discotic liquid crystals.

Published in:

Journal of the Iranian Chemical Society, 2022, v. 19, n. 11, p. 4411, doi. 10.1007/s13738-022-02611-x

By:

Liu, Xiaotong;
Li, Nana;
Pang, Yida;
Li, Shuhua;
Xiao, Yulong

Publication type:

Article