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Journal of Molecular Graphics & Modelling|May 19, 2019
DFT investigation on thermochemical analyses of conversion of xylose to linear alkanes in aqueous phaseKushagra Agrawal, Anand Mohan Verma, Nanda KishoreJournal of Molecular Graphics & Modelling|April 22, 2022
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathwaysMaryam Rashidiani, Ehsan Zahedi, Karim Zare, et al.Journal of Molecular Graphics & Modelling|April 25, 2022
Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force fieldLi-Nan Lu, Cui Liu, Zhong-Zhi Yang, et al.Journal of Molecular Graphics & Modelling|May 3, 2022
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2Chanyoub Park, Changsun EunJournal of Molecular Graphics & Modelling|May 5, 2022
Investigation of the structural and dynamical properties of human uncoupling protein 2 through molecular dynamics simulationsZobia Naz, Syed Tarique MoinJournal of Molecular Graphics & Modelling|April 8, 2022
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radicalXiaowei Lan, Yujie Dai, Wenjie Jing, et al.Journal of Molecular Graphics & Modelling|October 15, 2021
Surface functionalization of boron nitride nanosheet with folic acid: Toward an enhancement in Doxorubicin anticancer drug loading performanceSafar Ali Nazari, Farzaneh Farzad, Ahmad Haghi, et al.Journal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Molecular Graphics & Modelling|March 24, 2022
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the webFabio Cortés Rodríguez, Matteo Dal Peraro, Luciano A AbriataJournal of Molecular Graphics & Modelling|February 26, 2022
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systemsTahereh Boroushaki, Mohammad G Dekamin, Seyyed Majid Hashemianzadeh, et al.Pageof 408