Exploring purine analogues as inhibitors against Katanin, a microtubule severing enzyme using molecular modeling approach by Vibhuti Saxena, Pruthanka Patil, Purva Khodke, Bajarang Vasant Kumbhar

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Comprehensive metabolite profiling and evaluation of anti-nociceptive and anti-inflammatory potencies of Nypa fruticans (Wurmb.) leaves: Experimental and in-silico approaches by Farhana Islam, Md. Aktaruzzaman, Md. Tarikul Islam, Fariya Islam Rodru, Saquiba Yesmine

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A computational and structural approach to identify malignant non-synonymous FOXM1 single nucleotide polymorphisms in triple-negative breast cancer by Prarthana Chatterjee, Satarupa Banerjee

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In silico molecular docking and molecular dynamic simulation of agarwood compounds with molecular targets of Alzheimer’s disease  [version 2; peer review: 2 approved, 1 not approve... by Tewin Tencomnao, Krishna Swamy V. K. D, Prem Kumar Borugadda, Vishwambar Vishnu Bhandare, Vishal S. Patil, Phaniendra Alugoju

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Synthesis, biological evaluations, and in silico assessments of phenylamino quinazolinones as tyrosinase inhibitors by Sara Moghadam Farid, Shahram Moradi Dehaghi, Aida Iraji, Mohammad Mahdavi, Mina Saeedi

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Molecular dynamics simulation of temperature effects on the mechanical properties of Carbon polycrystalline by Maboud Hekmatifar, Davood Toghraie, Roozbeh Sabetvand, Shadi Esmaeili

Subjects: “…molecular dynamics simulation…”
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Growth kinetics of sintering neck and particle rotation mechanism of silver nanoparticles by molecular dynamics simulation and in-situ TEM observation by Peng Wu, Jiayun Feng, Yiping Wang, Geng Li, Zirui Tong, Shang Wang, Yongchun Zou, Yanhong Tian

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

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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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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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An Experimental and Computational Study on the Effects of Ball Milling on the Physicochemical Properties and Digestibility of a Canna Starch/Tea Polyphenol Complex by Yizhou Wang, Kejun Di, Ying Sun, Xiaojing Li, Jiong Zheng, Fusheng Zhang

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Influence of Vacuum Precooling Pressure on SOD Enzyme Activity of Fresh Lycium barbarum and Molecular Dynamics Simulation by Hongbo ZHANG, Ningbo KANG, Lianghuan ZHOU, Jun ZHANG, Qianjin QU

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Topological ordering during flexible to rigid transitions in disordered networks by Micoulaut, Matthieu

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Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

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Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

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Bio-computational modeling, POM analysis and molecular dynamic simulation for novel synthetic quinolone and benzo[d][1,3]oxazine candidates as antimicrobial inhibitors by Doaa A. Elsayed, Mohamed E. Abdu, Mohammed A. Marzouk, Elsayed M. Mahmoud, Walaa H. El-Shwiniy, Andrew M. Spring, Wesam S. Shehab

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Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane by Jinjun Chen, Zonglin Gu, Jose Manuel Perez-Aguilar, Yanbo Luo, Kuifeng Tian, Yuqi Luo

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Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders by Muhammad Waleed Iqbal, Muhammad Shahab, Zakir ullah, Guojun Zheng, Irfan Anjum, Gamal A. Shazly, Atrsaw Asrat Mengistie, Xinxiao Sun, Qipeng Yuan

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Inhibitory effect of procyanidin B2 and tannin acid on cholesterol esterase and their synergistic effect with orlistat by Xiangxin Li, Yijing Pu, Haitao Jiang, Wenxiao Jiao, Wenjun Peng, Wenli Tian, Weibo Jiang, Xiaoming Fang

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