Elucidating the Mechanism of Action of Umami-Enhancing Peptides Derived from Chicken Based on Molecular Simulation by ZHANG Jingcheng, HE Wei, LIANG Li, ZHANG Yuyu

Subjects: “…umami-enhancing peptide; molecular docking; molecular dynamics; frontier molecular orbital…”
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MARVEL Analysis of the Measured High-resolution Spectra of 12C16O by Salman Mahmoud, Nayla El-Kork, Nariman Abu Elkher, Mubarak Almehairbi, Malathe Samir Khalil, Tibor Furtenbacher, Attila G. Császár, Olga P. Yurchenko, Sergey N. Yurchenko, Jonathan Tennyson

Subjects: “…Molecular spectroscopy…”
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Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening by Jungan Zhang, Yixin Ren, Yixin Ren, Yun Teng, Han Wu, Jingsu Xue, Lulu Chen, Xiaoyue Song, Yan Li, Ying Zhou, Zongran Pang, Zongran Pang, Hao Wang, Hao Wang, Hao Wang

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A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca <i>Lepidium meyenii</i> by Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

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Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

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ExoMolHR: A Relational Database of Empirical High-resolution Molecular Spectra by Jingxin Zhang, Christian Hill, Jonathan Tennyson, Sergei N. Yurchenko

Subjects: “…Molecular spectroscopy…”
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Molecular network analysis for detecting HIV transmission clusters: insights and implications by Yangyang Liu, Lichun Hua, Wenqian Wu, You Ge, Wei Li, Pingmin Wei

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Multiple ligands simultaneous molecular docking and dynamics approach to study the synergetic inhibitory of curcumin analogs on ErbB4 tyrosine phosphorylation by La Ode Aman, Netty Ino Ischak, Teti Sutriyati Tuloli, Arfan Arfan, Aiyi Asnawi

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study by Redouane Rebai, Luc Jasmin, Abdennacer Boudah

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Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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Alternative splicing of EZH2 regulated by SNRPB mediates hepatocellular carcinoma progression via BMP2 signaling pathway by Xingyu Wang, Weiyi Liu, Chunai Zhan, Yuanyuan Zhang, Xinyu Li, Yaoyun Wang, Mengfei Sheng, Madiha Maqsood, Hang Shen, Anmin Liang, Wei Shao

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Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

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In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition by Priscila Goes Camargo, Helena Tiemi Suzukawa, Patrícia Morais Lopes Pereira, Mariana Luiza Silva, Fernando Macedo Jr, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Sueli Fumie Yamada-Ogatta, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo

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Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics by Jibon Kumar Paul, Mahir Azmal, Md Naimul Haque Shohan, Mohua Mrinmoy, ANM Shah Newaz Been Haque, Omar Faruk Talukder, Ajit Ghosh

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Molecular testing stratifies the risk of structural recurrence in high risk differentiated thyroid cancer: a retrospective cohort study by Jie Liu, Wensi Gao, Xiong Zheng, Shuping Wu, Yi Shi, Feng Wang, Yu Wu

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Molecular Generation and Optimization of Molecular Properties Using a Transformer Model by Zhongyin Xu, Xiujuan Lei, Mei Ma, Yi Pan

Subjects: “…molecular optimization…”
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Rectification properties of gold–alkanedithiol–graphene hybrid junctions: Enhancing performance through molecular engineering by Mohammad Norouzi, Ehsan Rahimi

Subjects: “…Molecular rectifiers…”
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