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Journal of Molecular Graphics & Modelling|October 6, 2020
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approachMartiniano BelloJournal of Molecular Graphics & Modelling|October 7, 2020
Potent novel inhibitors against hepatitis C virus NS3 (HCV NS3 GT-3a) protease domainSaima Ikram, Jamshaid Ahmad, Irshad-Ur Rehman, et al.Journal of Molecular Graphics & Modelling|October 4, 2020
The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groupsHaiyan Wang, Feng-Ling LiuJournal of Molecular Graphics & Modelling|July 6, 2022
The electronic structures and nonlinear optical properties of Alkali and Alkali earth metal atoms doped C6H6Cl6: A density functional theoretical studyBicheng Zhang, Zaitian Cheng, Jianhua HouJournal of Molecular Graphics & Modelling|July 2, 2022
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cellsMuhammad Waqas, Javed Iqbal, Rana Farhat Mehmood, et al.Journal of Molecular Graphics & Modelling|June 17, 2021
Modeling protein association from homogeneous to mixed environments: A reaction-diffusion dynamics approachSuraj Kumar Sahu, Mithun BiswasJournal of Molecular Graphics & Modelling|November 28, 2020
Structure based peptide design, molecular dynamics and MM-PBSA studies for targeting C terminal dimerization of NFAT5 DNA binding domainAhmet Can TimucinJournal of Molecular Graphics & Modelling|June 13, 2021
Examining the interactions scorpion venom peptides (HP1090, Meucin-13, and Meucin-18) with the receptor binding domain of the coronavirus spike protein to design a mutated therapeutic peptideKarim Mahnam, Maryam Lotfi, Farzaneh Ahmadi ShapoorabadiJournal of Molecular Graphics & Modelling|February 6, 2020
Theoretical investigation on radical anion promoted electrocyclization in photochromesNadia Bibi, Naveen Kosar, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|February 8, 2020
A theoretical study on the metal-free triazole formation through tandem [3+2] cycloaddition/retro-Diels-Alder reaction of benzyl azide and oxanorbornadienedicarboxylateMahshid Hamzehloueian, Rahman Hosseinzadeh, Setayesh GhandiyarPageof 400