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Journal of Molecular Graphics & Modelling|September 24, 2025
Computational modeling of novel perovskite oxides InXO3 (Be, Ca): Phase stable and sustainable materials for optoelectronic devicesMaaz Azeem, Muhammad Khuram Shahzad, Bekzod Matyakubov, et al.Journal of Molecular Graphics & Modelling|September 26, 2025
Machine learning and generative AI in the rational design of DNA gyrase-targeted antibacterialsKrishnamurthy Ganga GayathriJournal of Molecular Graphics & Modelling|December 17, 2020
Identification of potent Antigen 85C inhibitors of Mycobacterium tuberculosis via in-house lichen library and binding free energy studies Part-IIRagini Pant, Amit Joshi, Tanuja Joshi, et al.Journal of Molecular Graphics & Modelling|December 29, 2020
Computer-aided design of glucoside brain-targeted molecules based on 4PYPYa Tian, Shuo Shen, Liwei Gu, et al.Journal of Molecular Graphics & Modelling|December 28, 2019
Unraveling the sequence of electron flows along the reaction mechanism by quantum topological tools: The 32CA reaction of acetonitrile oxide with 7-bromo-oxanorborn-5-en-2-oneAdjieufack Abel Idrice, Djogang Lucie Karelle, Lekene Ngouateu Rene Blaise, et al.Journal of Molecular Graphics & Modelling|December 11, 2022
In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM studyHimani Sharma, Baddipadige Raju, Gera Narendra, et al.Journal of Molecular Graphics & Modelling|September 13, 2020
The cut-off effect of n-alcohols in lipid rafts: A lipid-dependent phenomenon☆Patricio A Zapata-Morin, F J Sierra-Valdez, J C Ruiz-SuárezJournal of Molecular Graphics & Modelling|October 4, 2020
Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT studyAtazaz Ahsin, Akhtar Ali, Khurshid AyubJournal of Molecular Graphics & Modelling|August 28, 2020
Discovery of a new non-substrate inhibitor of the 26.5 kDa glutathione transferase from Taenia solium by virtual screeningPonciano García-Gutiérrez, Rafael A Zubillaga, Alexandro Téllez-Plancarte, et al.Journal of Molecular Graphics & Modelling|March 23, 2020
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteriesAli Ahmadi Peyghan, Javad BeheshtianPageof 400