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Journal of Molecular Graphics & Modelling|March 3, 2020
Cyclic versus straight chain oligofuran as sensor: A detailed DFT studyHasnain Sajid, Faizan Ullah, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|October 16, 2020
Theoretical study of boron, beryllium and lithium clusters (n=2-6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-C3N4] systemsMarisol Ibarra-Rodríguez, Mario SánchezJournal of Molecular Graphics & Modelling|June 13, 2022
Molecular engineering and activity improvement of acetylcholinesterase inhibitors: Insights from 3D-QSAR, docking, and molecular dynamics simulation studiesWenqi Gao, Xiaohong Ma, Huijuan Yang, et al.Journal of Molecular Graphics & Modelling|June 10, 2021
Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase BDaniel I Barrera Valderrama, Martha C Daza, Markus DoerrJournal of Molecular Graphics & Modelling|May 31, 2021
Applying frequency chaos game representation with perceptual image hashing to gene sequence phylogenetic analysesHaiming Ni, Hongbo Mu, Dawei QiJournal of Molecular Graphics & Modelling|June 3, 2021
Luminescent excited-state intramolecular proton-transfer dyes based on 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine (BP(OH)2-Rs); DFT simulation studyMohsen Oftadeh, Zahra Barfarakh, Fatemeh RavariJournal of Molecular Graphics & Modelling|December 21, 2022
Inspection of in-house designed novel thiochromone amino-acid conjugate derivatives as Lm-NMT inhibitor - An in-silico analysisSamridhi Johri, Banoth Karan Kumar, Sanchita Dey, et al.Journal of Molecular Graphics & Modelling|June 20, 2017
Identification of B and T cell epitope based peptide vaccine from IGF-1 receptor in breast cancerManijeh Mahdavi, Violaine Moreau, Majid KheirollahiJournal of Molecular Graphics & Modelling|June 20, 2017
Unravelling the structural interactions between PKR kinase domain and its small molecule inhibitors using computational approachesSagar Barage, Abhijeet Kulkarni, Jayanta K Pal, et al.Journal of Molecular Graphics & Modelling|June 20, 2017
Structural and functional effects of nucleotide variation on the human TB drug metabolizing enzyme arylamine N-acetyltransferase 1Ruben Cloete, Wisdom A Akurugu, Cedric J Werely, et al.Pageof 400