Isamura BK - Search Results

1

A multiscale ONIOM study of the buckminsterfullerene (C₆₀) Diels-Alder reaction: from model design to reaction path analysis.

Isamura BK, Lobb KA. Isamura BK, et al. J Mol Model. 2022 Sep 22;28(10):327. doi: 10.1007/s00894-022-05319-0. J Mol Model. 2022. PMID: 36138156

2

AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysis.

Isamura BK, Lobb KA. Isamura BK, et al. J Cheminform. 2022 Jun 15;14(1):39. doi: 10.1186/s13321-022-00618-3. J Cheminform. 2022. PMID: 35706060 Free PMC article.

3

New Insights into the (A)Synchronicity of Diels-Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives.

Isamura BK, Lobb KA. Isamura BK, et al. Molecules. 2022 Feb 25;27(5):1546. doi: 10.3390/molecules27051546. Molecules. 2022. PMID: 35268648 Free PMC article.

4

In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies.

Matondo A, Dendera W, Isamura BK, Ngbolua KT, Mambo HVS, Muzomwe M, Mudogo V. Matondo A, et al. Among authors: isamura bk. Adv Appl Bioinform Chem. 2022 Aug 15;15:59-77. doi: 10.2147/AABC.S366111. eCollection 2022. Adv Appl Bioinform Chem. 2022. PMID: 35996620 Free PMC article.

5

Spectro-electrochemical, fluorometric and biothermodynamic evaluation of pharmacologically active morpholine scaffold single crystal ligand and its metal(II) complexes: A comparative study on in-vitro and in-silico screening towards DNA/BSA/SARS-CoV-19.

Sakthikumar K, Krause RWM, Isamura BK, Raja JD, Athimoolam S. Sakthikumar K, et al. Among authors: isamura bk. J Inorg Biochem. 2022 Nov;236:111953. doi: 10.1016/j.jinorgbio.2022.111953. Epub 2022 Aug 8. J Inorg Biochem. 2022. PMID: 35969975

6

Interplay between σ Holes, Anion···H-C, and Cation-π Interactions in Dibromo[2,2]paracyclophane Complexes.

Muya JT, Isamura BK, Patouossa I, Nguyen MT. Muya JT, et al. Among authors: isamura bk. J Phys Chem A. 2020 Jun 4;124(22):4379-4389. doi: 10.1021/acs.jpca.9b09879. Epub 2020 May 20. J Phys Chem A. 2020. PMID: 32364383

7

Structure, stability and bonding of the leapfrog B₂₄ ⁰ ^,±1,±2.

Muya JT, Isamura BK, Patouossa I, Nguyen MT, Ceulemans A. Muya JT, et al. Among authors: isamura bk. J Comput Chem. 2021 Jan 15;42(2):72-80. doi: 10.1002/jcc.26434. Epub 2020 Oct 16. J Comput Chem. 2021. PMID: 33063884

8

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

Tumakuru Nagarajappa L, Chikkappaiahnayaka S, Benedict Leoma M, Isamura BK, Venkatesh K, Singh KR, Sindogi K, Mandayam Anandalwar S, P Sadashiva M. Tumakuru Nagarajappa L, et al. Among authors: isamura bk. J Biomol Struct Dyn. 2024 Mar 31:1-15. doi: 10.1080/07391102.2024.2330013. Online ahead of print. J Biomol Struct Dyn. 2024. PMID: 38555733

9

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors.

Gallegos M, Isamura BK, Popelier PLA, Martín Pendás Á. Gallegos M, et al. Among authors: isamura bk. J Chem Inf Model. 2024 Apr 22;64(8):3059-3079. doi: 10.1021/acs.jcim.3c01906. Epub 2024 Mar 18. J Chem Inf Model. 2024. PMID: 38498942 Free PMC article.

10

Bond dissociation energies of ethyl valerate and tripropionin.

Mukeba CT, Isamura BK, Mudogo V, Katshiatshia HM, Muya JT. Mukeba CT, et al. Among authors: isamura bk. J Mol Model. 2023 Jul 24;29(8):261. doi: 10.1007/s00894-023-05666-6. J Mol Model. 2023. PMID: 37482544

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