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Journal of Molecular Graphics & Modelling|November 12, 2017
Dispersion corrected density functional study of CO oxidation on pristine/functionalized/doped graphene surfaces in aqueous phaseMohd Riyaz, Sarita Yadav, Neetu GoelJournal of Molecular Graphics & Modelling|November 10, 2017
FLIP: An assisting software in structure based drug design using fingerprint of protein-ligand interaction profilesAli Hajiebrahimi, Younes Ghasemi, Amirhossein SakhtemanJournal of Molecular Graphics & Modelling|October 22, 2017
Predict protein structural class by incorporating two different modes of evolutionary information into Chou's general pseudo amino acid compositionYunyun Liang, Shengli ZhangJournal of Molecular Graphics & Modelling|October 22, 2017
Designed inhibitors with hetero linkers for gastric proton pump H+,K+-ATPase: Steered molecular dynamics and metadynamics studiesKalyanashis Jana, Tusar Bandyopadhyay, Bishwajit GangulyJournal of Molecular Graphics & Modelling|September 26, 2017
Theoretical investigation on second-order nonlinear optical properties of ruthenium alkynyl-dihydroazulene/vinylheptafulvene complexesLi-Xue Jing, Li Wang, Jin-Ting Ye, et al.Journal of Molecular Graphics & Modelling|September 29, 2017
Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studiesShaher Bano Mirza, Regina Ching Hua Lee, Justin Jang Hann Chu, et al.Journal of Molecular Graphics & Modelling|October 2, 2017
Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methodsAdebayo A Adeniyi, Cecilia O Akintayo, Emmanuel T Akintayo, et al.Journal of Molecular Graphics & Modelling|September 18, 2017
Extending donor size in D-A-π-A organic dye for dye sensitized solar cells: Anti-aggregation and improving electron injectionYuan-Chun Hu, Wei-Lu Ding, Xing-Liang Peng, et al.Journal of Molecular Graphics & Modelling|August 28, 2017
Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumanniiSajjad Ahmad, Saad Raza, Reaz Uddin, et al.Journal of Molecular Graphics & Modelling|August 30, 2017
Host-guest interactions between sildenafil and cyclodextrins: Spectrofluorometric study and molecular dynamic modelingTan Suwandecha, Chompoonut Rungnim, Supawadee Namuangruk, et al.Pageof 408