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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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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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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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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Sculpting multi-epitope vaccine against Monkeypox viral strains using immunoinformatics by Zaira Rehman, Ammad Fahim, Maryam Irtash

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Exploring the inhibitory potential of xanthohumol on MEK1/2: a molecular docking and dynamics simulation investigation by Zohreh Gholizadeh Siahmazgi, Shiva Irani, Ali Ghiaseddin, Fereshteh Soutodeh, Zahra Gohari, Jaber Afifeh, Amirreza Pashapouryeganeh, Hilda Samimi, Mahmood Naderi, Parviz Fallah, Vahid Haghpanah

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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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Exploring Surface-Driven Mechanisms for Low-Temperature Sintering of Nanoscale Copper by Jingyan Li, Zixian Song, Zhichao Liu, Xianli Xie, Penghui Guan, Yiying Zhu

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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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Computing ionization free energies of indicator dyes in micelles with fast growth alchemical transformation by Volodymyr Farafonov

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Structural comparison of human and Plasmodium proteasome β5 subunits: informing selective inhibitor design for anti-malaria agents by Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Wanjoo Chun

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Biomarker discovery and phytochemical interventions in Alzheimer's disease: A path to therapeutic advances by Mithila Debnath, Mahir Azmal, Rashid Taqui, Moshiul Alam Mishu, Ajit Ghosh

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Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Dimer Is Not Double: The Unexpected Behavior of Two-Floor Peptide Nanosponge by Grazia Maria Lucia Messina, Marta De Zotti, Alvaro S. Siano, Claudia Mazzuca, Giovanni Marletta, Antonio Palleschi

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Research Progress on Nano-Confinement Effects in Unconventional Oil and Gas Energy—With a Major Focus on Shale Reservoirs by Guo Wang, Rui Shen, Shengchun Xiong, Yuhao Mei, Qinghao Dong, Shasha Chu, Heying Su, Xuewei Liu

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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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