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Journal of Molecular Modeling|May 31, 2012
Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotubeMohammad T Baei, Ali Ahmadi Peyghan, Masoumeh MoghimiJournal of Molecular Modeling|May 31, 2012
Ligation of water to magnesium chelates of biological importanceDorota Rutkowska-Zbik, Małgorzata Witko, Leszek FiedorJournal of Molecular Modeling|May 31, 2012
Tuning electronic structure and photophysical properties of [Ir(ppy)₂(py)₂]+ by substituents binding in pyridyl ligand: a computational studyTing-Ting Zhang, Xiao-Xia Qi, Jianfeng Jia, et al.Journal of Molecular Modeling|February 13, 2013
Structural characterization of the (MeSH)4 potential energy surfaceSara Gómez, Doris Guerra, Jorge David, et al.Journal of Molecular Modeling|February 16, 2013
Theoretical study about the 5-azido-1H-tetrazole and its ion saltsKun Wang, Jianguo Zhang, Jing Shang, et al.Journal of Molecular Modeling|February 9, 2013
Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methodsMorad M El-Hendawy, Niall J English, Damian A MooneyJournal of Molecular Modeling|March 5, 2013
A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxidePasupala Ravi, Surya P TewariJournal of Molecular Modeling|November 30, 2012
A solvated ligand rotamer approach and its application in computational protein designXiaoqiang Huang, Ji Yang, Yushan ZhuJournal of Molecular Modeling|December 1, 2012
New pockets in dengue virus 2 surface identified by molecular dynamics simulationCarlos A Fuzo, Léo DegrèveJournal of Molecular Modeling|November 27, 2012
Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA modelXianggui Ye, Shengting Cui, Valmor F de Almeida, et al.Pageof 708