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Journal of Molecular Graphics & Modelling|September 29, 2020
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulationChenpu Liu, Wenyu Ning, Lik-Ho Tam, et al.Journal of Molecular Graphics & Modelling|December 8, 2020
Temperature dependent aggregation mechanism and pathway of lysozyme: By all atom and coarse grained molecular dynamics simulationShahee Islam, Zarrin Shahzadi, Chaitali MukhopadhyayJournal of Molecular Graphics & Modelling|October 17, 2020
Water-vapochromic behavior of a mononuclear Pd(II) complex of piroxicam: A DFT and TD-DFT studyHamidreza Jouypazadeh, Hossein Farrokhpour, Maedeh Karbasizadeh, et al.Journal of Molecular Graphics & Modelling|December 28, 2020
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquidsJie Yin, Jinrui Zhang, Wendi Fu, et al.Journal of Molecular Graphics & Modelling|December 17, 2020
Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulationsAdyasa Priyadarsini, Bhabani S MallikJournal of Molecular Graphics & Modelling|December 19, 2020
Computational investigation of possible inhibitors of the winged-helix domain of MUS81Son Tung Ngo, Van Van Vu, Huong Thi Thu PhungJournal of Molecular Graphics & Modelling|December 18, 2020
Solving the α-helix correspondence problem at medium-resolution Cryo-EM maps through modeling and 3D matchingBahareh Behkamal, Mahmoud Naghibzadeh, Andrea Pagnani, et al.Journal of Molecular Graphics & Modelling|December 18, 2020
Exploring the mechanism of the potent allosteric inhibitor compound2 on SHP2 WT and SHP2F285S by molecular dynamics studyLiang Zhou, Yong Feng, Yang-Chun Ma, et al.Journal of Molecular Graphics & Modelling|July 8, 2021
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigationsK Amith Kumar, Monica Sharma, Vikram Dalal, et al.Journal of Molecular Graphics & Modelling|January 4, 2026
DFT insights into synergistic interactions and ORR mechanisms of BN-supported dual-atom catalystsElaheh Ahmadi, Maryam Anafcheh, Soode AmighPageof 400