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Journal of Biomolecular Structure & Dynamics|April 18, 2020
E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseasesArooma Maryam, Rana Rehan Khalid, Abdul Rauf Siddiqi, et al.Journal of Biomolecular Structure & Dynamics|September 2, 2021
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the methodFarzin Sohraby, Mostafa Javaheri Moghadam, Masoud Aliyar, et al.Journal of Biomolecular Structure & Dynamics|September 2, 2021
Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor)Ishaat M Khan, Maidul Islam, Sonam Shakya, et al.Journal of Biomolecular Structure & Dynamics|September 12, 2025
Exploring the novel protein drug target BAG33339.1 of Porphyromonas gingivalis: an integrative subtractive proteomics and structural dynamics studyIshani Paul, Alankar Roy, Soumyadeep Ray, et al.Journal of Biomolecular Structure & Dynamics|August 13, 2025
Shared regulatory factors influencing mRNA translation rate and half-life in yeastSudipto Basu, Suman Hait, Sudip KunduJournal of Biomolecular Structure & Dynamics|August 25, 2021
Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysisRamanathan Nivetha, Sreeramulu Bhuvaragavan, Thirunavukkarasu Muthu Kumar, et al.Journal of Biomolecular Structure & Dynamics|August 25, 2021
Strategic analyses to identify key structural features of antiviral/antimalarial compounds for their binding interactions with 3CLpro, PLpro and RdRp of SARS-CoV-2: in silico molecular docking and dynamic simulation studiesAshish M Dhote, Vikas R Patil, Deepak K Lokwani, et al.Journal of Biomolecular Structure & Dynamics|August 25, 2021
Exploring novel and potent molecules for disrupting DEPTOR-mTOR interaction through structure-steered screening, extra-exactitude molecular docking, prime binding free energy estimation and voguish molecular dynamicsBasit Amin Shah, Shabir Ahmad Ganai, Aabid M Koul, et al.Journal of Biomolecular Structure & Dynamics|August 6, 2021
New imino-methoxy derivatives: design, synthesis, characterization, antimicrobial activity, DNA interaction and molecular docking studiesSultan Onur, Mustafa Çeşme, Muhammet Köse, et al.Journal of Biomolecular Structure & Dynamics|August 6, 2021
Antitumor drugs effect on the stability of double-stranded DNA: steered molecular dynamics analysisRakesh Kumar Mishra, Lakshmi MagantiPageof 935