Bienfait Kabuyaya Isamura

8PUBLICATIONS
18CO-AUTHORS
Computational chemistryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterBiomolecular modelling and designCatalysis and mechanisms of reactionsStructural properties of condensed matter
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Publications (8)

|Dec 18, 2025
CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls.

Jaiming J K Chung, Bienfait K Isamura, Paul L A Popelier

|Feb 18, 2025
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation.

Prasanta Bandyopadhyay, Bienfait K Isamura, Paul L A Popelier

|Mar 31, 2024
Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation.

Lohith Tumakuru Nagarajappa, Santhosh Chikkappaiahnayaka, Mofeli Benedict Leoma

|Sep 21, 2023
Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes - combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLPro.

Karunganathan Sakthikumar, Bienfait Kabuyaya Isamura, Rui Werner Maçedo Krause

|Dec 28, 2022
SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations.

Lohith Tumakuru Nagarajappa, Krishna Ravi Singh, Bienfait Kabuyaya Isamura

|Dec 22, 2022
Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2'-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual Screening.

Karunganathan Sakthikumar, Rui Werner Maçedo Krause, Bienfait Kabuyaya Isamura

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Frequent Collaborators

2 joint publications

Paul L A Popelier

2 joint publications

Maralinganadoddi P Sadashiva

2 joint publications

Sridhar Mandayam Anandalwar

2 joint publications

Karunganathan Sakthikumar