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Journal of Cheminformatics|June 15, 2022
AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysisBienfait K Isamura, Kevin A LobbPhysical Chemistry Chemical Physics : PCCP|September 3, 2024
Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUXBienfait K Isamura, Paul L A PopelierThe Journal of Chemical Physics|February 18, 2025
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximationPrasanta Bandyopadhyay, Bienfait K Isamura, Paul L A PopelierJournal of Chemical Theory and Computation|December 18, 2025
CHQuant: A Protocol for Quantifying Conformational Sampling with Convex HullsJaiming J K Chung, Bienfait K Isamura, Paul L A PopelierJournal of Chemical Theory and Computation|July 9, 2024
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular SimulationsMatthew L Brown, Bienfait K Isamura, Jonathan M Skelton, et al.Medicinal Chemistry (Shariqah (United Arab Emirates))|February 4, 2022
Drug Resistance in the HIV-1 Subtype C Protease Enzyme: A High Throughput Virtual Screening Approach in Search of New Ligands with ActivityArthur Sarron, Kevin A LobbJournal of Molecular Modeling|February 7, 2025
Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapyAkinwunmi O Adeoye, Kevin A LobbFrontiers in Molecular Biosciences|April 25, 2022
The Molecular Basis of the Effect of Temperature on the Structure and Function of SARS-CoV-2 Spike ProteinFaez Iqbal Khan, Kevin A Lobb, Dakun LaiMedicinal Chemistry (Shariqah (United Arab Emirates))|April 8, 2024
A Computational Study of Green Tea Extracts and their Derivatives as Potential Inhibitors for Squalene MonooxygenaseKabelo Phuti Mokgopa, Kevin A Lobb, Tendamudzimu TshiwawaCurrent Medicinal Chemistry|April 16, 2025
Ab-initio Molecular Dynamics and Density Functional Theory Study of Amodiaquine Analogues as Potential Inhibitors of β-haematin CrystallizationPélagie Manwal A Mekoung, Kevin A Lobb, Ibrahim N MbouombouoPageof 3