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Journal of Molecular Modeling|October 7, 2022
Insights from molecular simulations on liquid slip over nanostructured surfacesSrinivasa B Ramisetti, Anshul YadavJournal of Molecular Modeling|September 6, 2022
Infrared intensities of : a true challenge for DFT methodsWagner E Richter, Leonardo J DuarteJournal of Molecular Modeling|September 6, 2022
DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analysesEvan Abdulkareem Mahmood, Mohammad Reza Poor Heravi, Azadeh Khanmohammadi, et al.Journal of Molecular Modeling|August 30, 2022
Identification of natural inhibitors to inhibit C. acnes lipase through docking and simulation studiesAkash Pratap Singh, Hemant Arya, Vijay Singh, et al.Journal of Molecular Modeling|September 1, 2022
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theoryThiago Soares Silva, Állefe Barbosa Cruz, Karinna Gomes Oliveira Rodrigues, et al.Journal of Molecular Modeling|March 4, 2021
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazonesAlice L R Sales, Josué M Silla, Jonas L Neto, et al.Journal of Molecular Modeling|March 5, 2021
The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulationsAndré L Teixeira, Nelson A AlvesJournal of Molecular Modeling|August 29, 2022
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borosphereneYuan JiangJournal of Molecular Modeling|November 3, 2021
In silico characterization, docking, and simulations to understand host-pathogen interactions in an effort to enhance crop production in date palmsMeshari Alazmi, N Alshammari, Naimah A Alanazi, et al.Journal of Molecular Modeling|September 30, 2022
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulationsCong Chen, Xiang-Hui Zhou, Wa Cheng, et al.Pageof 693