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Inorganic Chemistry|July 8, 2010
A density functional theory- and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a formation constantIgnacy Cukrowski, Krishna K GovenderThe Journal of Physical Chemistry. A|March 25, 2009
Density functional theory in prediction of four stepwise protonation constants for nitrilotripropanoic acid (NTPA)Krishna K Govender, Ignacy CukrowskiThe Journal of Physical Chemistry. A|January 13, 2010
Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule usedKrishna K Govender, Ignacy CukrowskiJournal of Chemical Theory and Computation|November 21, 2015
Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM SimulationsKrishna K Govender, Kevin J NaidooMolecular Diversity|July 10, 2025
A dynamic scapping workflow for RTK domains: computational modeling of natural products as dual modulators of EGFR and VEGFR signaling in breast cancerVincent A Obakachi, Krishna K Govender, Penny P GovenderIn Silico Pharmacology|September 22, 2025
Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approachVincent A Obakachi, Krishna K Govender, Penny P GovenderThe Journal of Physical Chemistry. A|August 2, 2011
QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexesIgnacy Cukrowski, Krishna K Govender, Mariusz P Mitoraj, et al.Journal of Visualized Experiments : Jove|May 26, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase InhibitorsVitalis Mbayo, Penny P Govender, Ephraim F Marondedze, et al.In Silico Pharmacology|January 19, 2026
Molecular insights into the bioactivity of H-thiazine compounds against breast cancer cells: a computational studyLesego M Mogoane, Vincent A Obakachi, Penny P Govender, et al.Journal of Molecular Graphics & Modelling|July 8, 2026
Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reductionOlaide O Wahab, Lukman O Olasunkanmi, Krishna K Govender, et al.Pageof 2