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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.Journal of Molecular Graphics & Modelling|October 27, 2009
First principle study towards the influence of Cd2+ on the morphology of sodium chlorideAjeet Singh, Anik Sen, Bishwajit GangulyJournal of Molecular Graphics & Modelling|October 23, 2012
Comparative electronic structures and UV-vis spectra of tribenzosubporphyrin, tribenzomonoazasubporphyrin, tribenzodiazasubporphyrin, and subphthalocyanine: insight from DFT and TDDFT calculationsYunling Gao, Pavlo V Solntsev, Victor N NemykinJournal of Molecular Graphics & Modelling|September 5, 2016
Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituentsGabriela L BoroskyPageof 407