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Journal of Molecular Graphics & Modelling|February 5, 2022
Tuning the resonance-assisted hydrogen bond (RAHB) of malonaldehyde using π-conjugated substituents and presentation of its energy decompositionPouya Karimi, Mahmood SanchooliJournal of Molecular Graphics & Modelling|June 21, 2023
Compression-induced hexa-to-tetra phase transition of confined germaneneLe Nhu Ngoc, Hang T T Nguyen, Vo Van Hoang, et al.Journal of Molecular Graphics & Modelling|June 18, 2023
Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysisMinjae J Kim, Vishnutheertha Kulkarni, Micah A Goode, et al.Journal of Molecular Graphics & Modelling|June 15, 2023
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancerMehvish Perveen, Lubna Noreen, Muhammad Waqas, et al.Journal of Molecular Graphics & Modelling|June 9, 2023
Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculationsNguyen Minh Tam, Trung Hai Nguyen, Minh Quan Pham, et al.Journal of Molecular Graphics & Modelling|January 6, 2024
Molecular dynamics simulations at high temperatures of the Aeropyrum pernix L7Ae thermostable protein: Insight into the unfolding pathwayDjamila BenrezkallahJournal of Molecular Graphics & Modelling|July 24, 2021
Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride compositeXin-Ke Wang, Ying Zhao, Feng-Qi Zhao, et al.Journal of Molecular Graphics & Modelling|August 12, 2008
Ab initio calculations of the effects of H+ and NH4+ on the initial decomposition of HMXLuoxin Wang, Xinlin Tuo, Changhai Yi, et al.Journal of Molecular Graphics & Modelling|May 6, 2008
Ozone addition to C60 and C70 fullerenes: a DFT studyD Sh Sabirov, S L Khursan, R G BulgakovJournal of Molecular Graphics & Modelling|December 29, 2009
Molecular simulations of ultra-low-energy nitrogen ion bombardment of A-DNA in vacuumChanisorn Ngaojampa, Piyarat Nimmanpipug, Liangdeng Yu, et al.Pageof 407