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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 BarakatJournal of Molecular Graphics & Modelling|January 22, 2023
Enhanced hydrogen storage performance of Li and Co functionalized h-GaN nanosheets: DFT studyS Abdel Aal, Aziza K AlfuhaidiJournal of Molecular Graphics & Modelling|January 5, 2002
Molecular structure-property relationships for alkenesS D Nelson, P G SeyboldPageof 402