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Molecular dynamics

Nonlinear molecular dynamics of quercetin in Gynocardia odorata and Diospyros malabarica fruits: Its mechanistic role in hepatoprotection

Arabinda Ghosh, Pranjal Sarmah, Harun Patel, Nobendu Mukerjee, Rajbardhan Mishra, Saad Alkahtani, Rajender S. Varma, Debabrat Baishya

published 21 Mar 2022

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Erythro-VLPs: Anchoring SARS-CoV-2 spike proteins in erythrocyte liposomes

Sebastian Himbert, Isabella Passos Gastaldo, Rashik Ahmed, Karla Martinez Pomier, Braeden Cowbrough, Dushyant Jahagirdar, Samantha Ros, Janos Juhasz, Harald D. H. Stöver, Joaquin Ortega, Giuseppe Melacini, Dawn M. E. Bowdish, Maikel C. Rheinstädter

published 11 Mar 2022

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Sim2Ls: FAIR simulation workflows and data

Martin Hunt, Steven Clark, Daniel Mejia, Saaketh Desai, Alejandro Strachan

published 10 Mar 2022

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Ameliorations in dyslipidemia and atherosclerotic plaque by the inhibition of HMG-CoA reductase and antioxidant potential of phytoconstituents of an aqueous seed extract of Acacia senegal (L.) Willd in rabbits

Jaykaran Charan, Priyanka Riyad, Heera Ram, Ashok Purohit, Sneha Ambwani, Priya Kashyap, Garima Singh, Abeer Hashem, Elsayed Fathi Abd_Allah, Vijai Kumar Gupta, Ashok Kumar, Anil Panwar

published 03 Mar 2022

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Human IL-2Rɑ subunit binding modulation of IL-2 through a decline in electrostatic interactions: A computational and experimental approach

Arezoo Beig Parikhani, Kowsar Bagherzadeh, Rada Dehghan, Alireza Biglari, Mohammad Ali Shokrgozar, Farhad Riazi Rad, Sirous Zeinali, Yeganeh Talebkhan, Soheila Ajdary, Reza Ahangari Cohan, Mahdi Behdani

published 25 Feb 2022

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RETRACTED: Dynamics of natural product Lupenone as a potential fusion inhibitor against the spike complex of novel Semliki Forest Virus

Nobendu Mukerjee, Anubhab Das, Swastika Maitra, Arabinda Ghosh, Prattusha Khan, Athanasios Alexiou, Abhijit Dey, Debabrat Baishya, Faizan Ahmad, Punya Sachdeva, Muhanna K. Al-Muhanna

published 25 Feb 2022

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Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach

Thi-Thuy-Nga Tran, Que-Huong Tran, Quoc-Thai Nguyen, Minh-Tri Le, Dieu-Thuong Thi Trinh, Khac-Minh Thai

published 24 Feb 2022

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Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula, Hassan Aryapour

published 09 Feb 2022

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A network pharmacology approach to explore active compounds and pharmacological mechanisms of a patented Chinese herbal medicine in the treatment of endometriosis

Yan Wu, Yuhang Zhu, Ningning Xie, Hui Wang, Fangfang Wang, Jue Zhou, Fan Qu

published 07 Feb 2022

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A proximity-based in silico approach to identify redox-labile disulfide bonds: The example of FVIII

Andrea Arsiccio, Clive Metcalfe, Roberto Pisano, Sanj Raut, Carmen Coxon

published 07 Feb 2022

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Lateral access mechanism of LPA receptor probed by molecular dynamics simulation

Rieko Suenaga, Mizuki Takemoto, Asuka Inoue, Ryuichiro Ishitani, Osamu Nureki

published 03 Feb 2022

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Selected by bioinformatics and molecular docking analysis, Dhea and 2–14,15-Eg are effective against cholangiocarcinoma

Lei Qin, Jun Kuai, Fang Yang, Lu Yang, Peisheng Sun, Lanfang Zhang, Guangpeng Li

published 03 Feb 2022

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Test study and molecular dynamics simulation of Fe³⁺ modified TiO₂ absorbing automobile exhaust

Feng Lai, Hongliang Zhang, Kongfa Zhu, Man Huang

published 26 Jan 2022

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