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Journal of Molecular Graphics & Modelling|March 20, 2024
Discovering potential WRN inhibitors from natural product database through computational methodsTao Jiang, Yunfeng Zhang, Shuihong Yu, et al.Journal of Molecular Graphics & Modelling|March 13, 2024
Theoretical investigation of the carbonyl-ene reaction between encapsulated formaldehyde and propylene over M-Cu-BTC paddlewheels (M= Be, Mg, and Ca): A DFT studyWinyoo Sangthong, Jakkapan SirijaraensreJournal of Molecular Graphics & Modelling|March 21, 2024
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reactionVirginia C Rufino, Josefredo R PliegoJournal of Molecular Graphics & Modelling|July 23, 2024
Atomistic understanding on desalination performance of pristine graphenylene nanosheet membrane at high applied pressuresMostafa Jahangirzadeh, Negin Karimzadeh Bajgiran, Sima Majidi, et al.Journal of Molecular Graphics & Modelling|July 8, 2024
A computational workflow to determine drug candidates alternative to aminoglycosides targeting the decoding center of E. coli ribosomeMerve Yuce, Beril Ates, Nesrin Isil Yasar, et al.Journal of Molecular Graphics & Modelling|April 13, 2024
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidatesEzgi Sambur, Lalehan Oktay, Serdar DurdağıJournal of Molecular Graphics & Modelling|February 2, 2024
Computational modelling and optimization studies of electropentamer for molecular imprinting of DJ-1Marimuthu Dhinesh Kumar, Murugesan Karthikeyan, Ganesan Kaniraja, et al.Journal of Molecular Graphics & Modelling|January 14, 2024
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapiesPratiksha Tiwari, Ravi Prakash Shukla, Krishna Yadav, et al.Journal of Molecular Graphics & Modelling|September 15, 2024
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3Muhammad Shafiq, Bin Amin, Muhammad Awais Jehangir, et al.Journal of Molecular Graphics & Modelling|September 26, 2024
Evaluation of inhibition effect and interaction mechanism of antiviral drugs on main protease of novel coronavirus: Molecular docking and molecular dynamics studiesXin Gao, Cuihong Wang, Yue Jiang, et al.Pageof 407