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Journal of Molecular Graphics & Modelling|December 12, 2018
QSPR estimation models of normal boiling point and relative liquid density of pure hydrocarbons using MLR and MLP-ANN methodsMohamed Roubehie Fissa, Yasmina Lahiouel, Latifa Khaouane, et al.Journal of Molecular Graphics & Modelling|December 16, 2018
Molecular simulation of the structure of folate and antifolates at physiological conditionsJasmina Petrova, Gergana Gocheva, Nikoleta Ivanova, et al.Journal of Molecular Graphics & Modelling|December 16, 2018
Influence of the T to S mutation at the STMK motif on antibiotic resistance of penicillin binding protein 1A: A comprehensive computational studyEsmaeil Behmard, Ali Ahmadi, Ali NajafiJournal of Molecular Graphics & Modelling|March 18, 2018
MoSe2 nanosheets for detection of methanol and ethanol vapors: A DFT studyV Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|February 25, 2018
Vitamin D receptor (VDR) non-synonymous single nucleotide polymorphisms (nsSNPs) affect the calcitriol drug response - A theoretical insightKarthikeyan Muthusamy, Selvaraman NagamaniJournal of Molecular Graphics & Modelling|June 6, 2022
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulationsQuynh Mai Thai, T Ngoc Han Pham, Dinh Minh Hiep, et al.Journal of Molecular Graphics & Modelling|June 6, 2022
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery toolJessica Braun, Darren FayneJournal of Molecular Graphics & Modelling|June 6, 2022
In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictionsChayanin Hanwarinroj, Paptawan Thongdee, Darunee Sukchit, et al.Journal of Molecular Graphics & Modelling|June 6, 2022
Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar cells devicesSamaher Chebil, Mourad Chemek, Tarek Mestiri, et al.Journal of Molecular Graphics & Modelling|June 7, 2022
In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivativesAdriana C de Faria, Joyce K Daré, Elaine F F da Cunha, et al.Pageof 408