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Journal of Molecular Graphics & Modelling|February 20, 2018
Ligand-based modeling of Akt3 lead to potent dual Akt1/Akt3 inhibitorMahmoud A Al-Sha'er, Mutasem O TahaJournal of Molecular Graphics & Modelling|February 13, 2018
Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculationsRyosuke Takeda, Ittetsu Kobayashi, Rie Suzuki, et al.Journal of Molecular Graphics & Modelling|July 16, 2017
Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approachAnantha Krishnan Dhanabalan, Manish Kesherwani, Devadasan Velmurugan, et al.Journal of Molecular Graphics & Modelling|June 18, 2016
Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation studySayyed Jalil Mahdizadeh, Elaheh K Goharshadi, Golnoosh AkhlamadiJournal of Molecular Graphics & Modelling|June 24, 2016
A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysisElahe K Astani, Emran Heshmati, Chun-Jung Chen, et al.Journal of Molecular Graphics & Modelling|August 4, 2017
Molecular dynamics simulations reveal a new role for a conserved active site asparagine in a ubiquitin-conjugating enzymeR Hunter Wilson, Serban Zamfir, Isaiah SumnerJournal of Molecular Graphics & Modelling|August 8, 2017
A water-assisted nucleophilic mechanism utilized by BphD, the meta-cleavage product hydrolase in biphenyl degradationLihua Dong, Shujun Zhang, Yongjun LiuJournal of Molecular Graphics & Modelling|November 5, 2017
Structure, antioxidative potency and potential scavenging of OH and OOH of phenylethyl-3,4-dihydroxyhydrocinnamate in protic and aprotic media: DFT studyOlivier Holtomo, Mama Nsangou, Jean Jules Fifen, et al.Journal of Molecular Graphics & Modelling|November 22, 2017
Shielding effect in protein foldingAdam K Sieradzan, Agnieszka G Lipska, Emilia A LubeckaJournal of Molecular Graphics & Modelling|January 21, 2023
Structural analysis of hERG channel blockers and the implications for drug designSara AlRawashdeh, Suryanarayanan Chandrasekaran, Khaled H BarakatPageof 408