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Journal of Molecular Graphics & Modelling|July 20, 2015
Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modelingHiba Zalloum, Rabab Tayyem, Basha'er Abu- Irmaileh, et al.Journal of Molecular Graphics & Modelling|July 20, 2015
Revisit of polystyrene-modified fullerene core stars: A computational studyJia ZhouJournal of Molecular Graphics & Modelling|June 6, 2015
Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydrataseGuilherme O Petersen, Shalini Saxena, Janupally Renuka, et al.Journal of Molecular Graphics & Modelling|June 11, 2015
Conformational properties of chiral tobacco alkaloids by DFT calculations and vibrational circular dichroism: (-)-S-anabasineP G Rodríguez Ortega, M Montejo, F Márquez, et al.Journal of Molecular Graphics & Modelling|March 19, 2018
Development and validation of chemical features-based proton-coupled folate transporter/activity and reduced folate carrier/activity models (pharmacophores)Khushbu Shah, Sudhir Raghavan, Zhanjun Hou, et al.Journal of Molecular Graphics & Modelling|March 20, 2018
Theoretical exploration on switchable NLO response induced by redox properties of polyoxometalates [XNbW11O40]n-/(n+1)- (X = Al, Si, P, S, Ga, Ge, As, Se)Ting Zhang, Xuehong Wei, Zuo Ying, et al.Journal of Molecular Graphics & Modelling|March 20, 2018
Loading-device effects on the protein-unfolding mechanisms using molecular-dynamic simulationsMyeongsang Lee, Hyunsung Choi, Gwonchan Yoon, et al.Journal of Molecular Graphics & Modelling|March 26, 2018
Deep insights into the mode of ATP-binding mechanism in Zebrafish cyclin-dependent protein kinase-like 1 (zCDKL1): A molecular dynamics approachAjaya Kumar Rout, Budheswar Dehury, Jitendra Maharana, et al.Journal of Molecular Graphics & Modelling|October 27, 2017
Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysisZ Ghanbari, M R Housaindokht, M R Bozorgmehr, et al.Journal of Molecular Graphics & Modelling|March 12, 2018
DFT results against experimental data for electronic properties of C60 and C70 fullerene derivativesZahra Rostami, Akram Hosseinian, Aazam MonfaredPageof 400