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Journal of Molecular Graphics & Modelling|July 1, 2021
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifierYushuang Liu, Shuping Jin, Lili Song, et al.Journal of Molecular Graphics & Modelling|June 5, 2021
Alemtuzumab scFv fragments and CD52 interaction study through molecular dynamics simulation and binding free energyNatália Fernandes Frota, Alison de Sousa Rebouças, Carlos Alessandro Fuzo, et al.Journal of Molecular Graphics & Modelling|May 31, 2021
Computational analysis of non-competitive antagonist arylguanidine-α7 nAChR complexesOsama I Alwassil, Galya R Abdrakhmanova, Małgorzata DukatJournal of Molecular Graphics & Modelling|March 18, 2020
Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surfaceRanjini Sarkar, Sweta Kumari, Tarun Kumar KunduJournal of Molecular Graphics & Modelling|March 2, 2020
Learning the changes of barnase mutants thermostability from structural fluctuations obtained using anisotropic network modelingNikolay A Alemasov, Nikita V Ivanisenko, Vladimir A IvanisenkoJournal of Molecular Graphics & Modelling|March 2, 2020
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical responseNaveen Kosar, Kiran Shehzadi, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|April 6, 2020
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculationsXudong Zhang, Tianhui Dong, He Ma, et al.Journal of Molecular Graphics & Modelling|January 26, 2020
Reveal the interaction mechanism of five old drugs targeting VEGFR2 through computational simulationsYonghui Lv, Yu Wang, Xin Zheng, et al.Journal of Molecular Graphics & Modelling|January 26, 2020
Towards chemically accurate QM/MM simulations on GPUsÁdám Jász, Ádám Rák, István Ladjánszki, et al.Journal of Molecular Graphics & Modelling|March 23, 2020
Computational insight on the binding and selectivity of target-subunit-dependent for neonicotinoid insecticidesXiaoying Xu, Zhaokai Yang, Kai Zhu, et al.Pageof 408