Study on β-momorcharin molecular modeling by ZHOU Xiao-dong, SHEN Fu-bing, ZHENG Jue-cun

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Characterization of imprinted albumin by molecular modelling and spectroscopy by Ilicheva, Polina M., Reshetnik, Ivan A., Drozd, Daniil D., Pidenko, Pavel S., Burmistrova, Natalia А.

“…The results of molecular modelling are consistent with the experimental results. …”
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Molecular Modelling in Bioactive Peptide Discovery and Characterisation by Clement Agoni, Raúl Fernández-Díaz, Patrick Brendan Timmons, Alessandro Adelfio, Hansel Gómez, Denis C. Shields

Subjects: “…molecular modelling…”
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Molecular Components and Molecular Modelling for Asphalt: A Review by Zhijin Wang, Yuanbin Zhou, Jiandong Zhang, Xinlv Ji, Haifei Zhan

“…The state‐of‐the‐art techniques for the separation of molecular components for asphalt materials are first introduced, followed by common characterization techniques for asphalt molecules and microstructural features, which serve as the foundations for molecular modeling for asphalt materials. Various asphalt molecular models being employed in molecular dynamics simulations are summarised, covering pristine asphalt, modified asphalt, and aged asphalt. …”
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Molecular modelling of the emergence of azole resistance in Mycosphaerella graminicola. by Jonathan G L Mullins, Josie E Parker, Hans J Cools, Roberto C Togawa, John A Lucas, Bart A Fraaije, Diane E Kelly, Steven L Kelly

“…A structural rationale for recent emergence of azole (imidazole and triazole) resistance associated with CYP51 mutations in the wheat pathogen Mycosphaerella graminicola is presented, attained by homology modelling of the wild type protein and 13 variant proteins. The novel molecular models of M. graminicola CYP51 are based on multiple homologues, individually identified for each variant, rather than using a single structural scaffold, providing a robust structure-function rationale for the binding of azoles, including important fungal specific regions for which no structural information is available. …”
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Molecular modelling of four penicillins: bencylpenicillin, phenoxymethylpenicillin, ampicillin and amoxicillin by Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

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Molecular model of TFIIH recruitment to the transcription-coupled repair machinery by Tanmoy Paul, Chunli Yan, Jina Yu, Susan E. Tsutakawa, John A. Tainer, Dong Wang, Ivaylo Ivanov

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Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution by Fontenele Maria, Dumouilla Vincent, Boit Baptiste, Dussap Claude-Gilles

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Molecular Modeling and In Vitro Evaluation of Thioureas and Arylthioureas as Urease Inhibitors by Marciéli Fabris, Priscila G. Camargo, Mariana L. Silva, Camilo H. S. Lima, Magaly G. Albuquerque, Carlos R. Rodrigues, Nailton M. Nascimento-Júnior, Marcelle L. F. Bispo

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Molecular modeling of the interaction of the dihydroquercetin and its metabolites with cyclooxygenase-2 by R. P. Terekhov, I. A. Selivanova

Subjects: “…molecular modeling…”
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Learning Chemical Intuition: From Molecular Models to Neural Networks by Magdalena Lederbauer

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Theoretical Study of Anti-Alzheimer’s Disease Using Molecular Modeling Methods by Ferdaous Hasni, Ismail Daoud, Nadjib Melkemi, Rania Kherachi

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Molecular Models for the Core Components of the Flagellar Type-III Secretion Complex. by William R Taylor, Teige R S Matthews-Palmer, Morgan Beeby

“…We show that by using a combination of computational methods, consistent three-dimensional molecular models can be proposed for the core proteins of the type-III secretion system. …”
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Revolutionizing pharmacology: AI-powered approaches in molecular modeling and ADMET prediction by Irfan Pathan, Arif Raza, Adarsh Sahu, Mohit Joshi, Yamini Sahu, Yash Patil, Mohammad Adnan Raza, Ajazuddin

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Synthesis and molecular modeling of new triazole-bithiazole conjugates as antimicrobial agents by Hadeer Mattar, Gadeer R.S. Ashour, Mansoor Alsahag, Ali Alisaac, Matokah M. Abualnaja, Adel I. Alalawy, Fatmah O. Sefrji, Nashwa M. El-Metwaly

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Physicochemical Analysis and Molecular Modeling of the Fosinopril β-Cyclodextrin Inclusion Complex by Lucreția Udrescu, Laura Sbârcea, Adriana Fuliaș, Ionuț Ledeți, Gabriela Vlase, Paul Barvinschi, Ludovic Kurunczi

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Gromologist: A GROMACS-oriented utility library for structure and topology manipulation by Miłosz Wieczór, Jacek Czub, Modesto Orozco

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Synthesis and molecular modeling studies of new thiohydantoin-triazole hybrids as anticancer agents by Wael M. Alamoudi

“…Abstract The targeted thiohydantoin-triazole hybrid compounds 5a-d and 9a-d were synthesized by the copper-catalyzed click reaction of 2-azido-N-arylacetamides 3a-d with the appropriate alkynes, thiohydantoin moiety linked to a propargyl group. Molecular modelling of the prepared hybrids at DFT/B3LYP/6–311++G(d,p) divulged comparable non-planar configurations of 5a-d, while V-like configurations were observed for derivatives 9a-d. …”
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Synthesis, molecular modeling and harnessing the antimicrobial activity of new pyrazine-thiadiazole hybrids by Hana M. Abumelha, Nuha M. Halawani, Abdulrahman S. Alharbi, Rabah N. Alsulami, Jihan Qurban, Khadra B. Alomari, Ameena M. Al-Bonayan, Nashwa El-Metwaly

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Study of the Binding of Cuminaldehyde with Bovine Serum Albumin by Spectroscopic and Molecular Modeling Methods by Mohd Sajid Ali, Md Tabish Rehman, Hamad A. Al-Lohedan, Mohamed F. Alajmi

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