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Journal of Molecular Graphics & Modelling|February 15, 2021
A review of quantum chemical studies of Frustrated Lewis PairsGitanjali Sharma, Paul D Newman, James A PlattsJournal of Molecular Graphics & Modelling|February 8, 2021
The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFTLuis A Zárate Hernández, Rosa L Camacho-Mendoza, Simplicio González-Montiel, et al.Journal of Molecular Graphics & Modelling|February 5, 2021
Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations studyPadmaja D Wakchaure, Bishwajit GangulyJournal of Molecular Graphics & Modelling|March 1, 2021
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulationsChirag N Patel, Dweipayan Goswami, Dharmesh G Jaiswal, et al.Journal of Molecular Graphics & Modelling|March 1, 2021
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potentialMahnaz Shojapour, Faezeh Fatemi, Somayeh Farahmand, et al.Journal of Molecular Graphics & Modelling|February 23, 2017
Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics studyFahimeh Mehralian, Yaghoub Tadi Beni, Yaser KianiJournal of Molecular Graphics & Modelling|February 26, 2017
Exploring the binding sites of Staphylococcus aureus phenylalanine tRNA synthetase: A homology model approachSamar S Elbaramawi, Samy M Ibrahim, El-Sayed M Lashine, et al.Journal of Molecular Graphics & Modelling|March 11, 2017
Computational study of the 1,3-dipolar cycloaddition between methyl 2-trifluorobutynoate and substituted azides in terms of reactivity indices and activation parametersMohammed Salah, Najia Komiha, Oum Keltoum Kabbaj, et al.Journal of Molecular Graphics & Modelling|March 11, 2017
Insights into protein-carbohydrate recognition: A novel binding mechanism for CBM family 43Miguel Mompeán, Mayte Villalba, Marta Bruix, et al.Journal of Molecular Graphics & Modelling|March 6, 2017
Deconstruction of the human connexin 26 hemichannel due to an applied electric field; A molecular dynamics simulation studyHadi Alizadeh, Jamal Davoodi, Hashem Rafii-TabarPageof 408