Krishna K. Govender

The effects of two-dimensional TiSe on the thermoelectric, electronic and optical response of YbMnSb/AlSbYb heterostructures - A theoretical study.

Computational investigation of the binding characteristics of β-amyloid fibrils.

Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules.

Computational development and validation of a representative MDI-BDO-based polyurethane hard segment model.

Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling.

Corrigendum to "Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling" [J. Mol. Graph. Model. 105 (2021) 107900-107908/JMGM-D-20-00515R1].

Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease.

Molecular docking, molecular dynamics simulations and binding free energy studies of interactions between Mycobacterium tuberculosis Pks13, PknG and bioactive constituents of extremophilic bacteria.

Leveraging computational tools to combat malaria: assessment and development of new therapeutics.

Dual Antimicrobial Activity of HTCC and Its Nanoparticles: A Synergistic Approach for Antibacterial and Antiviral Applications Through Combined In Silico and In Vitro Studies.

In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry.

Repurposing of apoptotic inducer drugs against Mycobacterium tuberculosis.