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Bishnu Thapa - Publications

Affiliations: 
Wayne State University, Detroit, MI, United States 
Area:
Ab initio quantum mechanics
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33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Gupta AK, Maier S, Thapa B, Raghavachari K. Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 38530869 DOI: 10.1021/acs.jctc.3c01293  0.464
2023 Kulesa KM, Padilha DS, Thapa B, Mazumder S, Losovyj Y, Schlegel HB, Scarpellini M, Verani CN. A bioinspired cobalt catalyst based on a tripodal imidazole/pyridine platform capable of water reduction and oxidation. Journal of Inorganic Biochemistry. 242: 112162. PMID 36841008 DOI: 10.1016/j.jinorgbio.2023.112162  0.603
2022 Maier S, Thapa B, Erickson J, Raghavachari K. Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trends. Physical Chemistry Chemical Physics : Pccp. 24: 14525-14537. PMID 35661842 DOI: 10.1039/d2cp00464j  0.441
2020 Chandy SK, Thapa B, Raghavachari K. Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method. Physical Chemistry Chemical Physics : Pccp. PMID 33244526 DOI: 10.1039/d0cp05064d  0.472
2020 Hosseini S, Thapa B, Medeiros MJ, Pasciak EM, Pence MA, Twum EB, Karty JA, Gao X, Mubarak MS, Raghavachari K, Peters DG. Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. The Journal of Organic Chemistry. PMID 32687355 DOI: 10.1021/Acs.Joc.0C01220  0.48
2020 Thapa B, Erickson J, Raghavachari K. Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling. PMID 32407081 DOI: 10.1021/Acs.Jcim.9B01123  0.519
2020 Maier S, Thapa B, Raghavachari K. G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation. Physical Chemistry Chemical Physics : Pccp. PMID 32051989 DOI: 10.1039/C9Cp06622E  0.517
2019 Sadhukhan T, Beckett D, Thapa B, Raghavachari K. Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 31625737 DOI: 10.1021/Acs.Jctc.9B00563  0.725
2019 Thapa B, Raghavachari K. Accurate p Evaluations for Complex Bio-Organic Molecules in Aqueous Media. Journal of Chemical Theory and Computation. PMID 31596078 DOI: 10.1021/Acs.Jctc.9B00606  0.516
2019 Thapa B, Raghavachari K. Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling. PMID 31356073 DOI: 10.1021/Acs.Jcim.9B00432  0.513
2019 Gupta AK, Thapa B, Raghavachari K. Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach. Journal of Chemical Theory and Computation. PMID 31181886 DOI: 10.1021/Acs.Jctc.9B00152  0.507
2019 Thapa B, Hebert SP, Munk BH, Burrows CJ, Schlegel HB. Computational Study of the Formation of C8, C5 and C4 Guanine:Lysine Adducts via Oxidation of Guanine by Sulfate Radical Anion. The Journal of Physical Chemistry. A. PMID 31140806 DOI: 10.1021/Acs.Jpca.9B03598  0.732
2018 Thapa B, Beckett D, Erickson J, Raghavachari K. Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 30265003 DOI: 10.1021/Acs.Jctc.8B00531  0.515
2018 Baydoun H, Burdick J, Thapa B, Wickramasinghe L, Li D, Niklas J, Poluektov OG, Schlegel HB, Verani CN. Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation. Inorganic Chemistry. PMID 29756444 DOI: 10.1021/Acs.Inorgchem.7B03252  0.497
2018 Thapa B, Beckett D, Jovan Jose KV, Raghavachari K. Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach. Journal of Chemical Theory and Computation. PMID 29450992 DOI: 10.1021/Acs.Jctc.7B01198  0.529
2018 Corbin BA, Hovey JL, Thapa B, Schlegel HB, Allen MJ. Luminescence differences between two complexes of divalent europium Journal of Organometallic Chemistry. 857: 88-93. DOI: 10.1016/J.Jorganchem.2017.09.007  0.482
2017 Thapa B, Schlegel HB. Improved pKa Prediction of Substituted Alcohols, Phenols and Hydroperoxides in Aqueous Medium Using DFT and a Cluster-Continuum Solvation Model. The Journal of Physical Chemistry. A. PMID 28564543 DOI: 10.1021/Acs.Jpca.7B03907  0.54
2017 Thapa B, Munk BH, Burrows CJ, Schlegel HB. Theoretical Study of Oxidation of Guanine by Singlet Oxygen (¹Δg) and Formation of Guanine:Lysine Cross-Links. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28249102 DOI: 10.1002/Chem.201700231  0.739
2016 Thapa B, Schlegel HB. Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules. The Journal of Physical Chemistry. A. PMID 27748600 DOI: 10.1021/Acs.Jpca.6B09520  0.509
2016 Thapa B, Munk BH, Burrows CJ, Schlegel HB. Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5 and C4 Guanine:Lysine Adducts in Presence of the Benzophenone Photosensitizer. Chemical Research in Toxicology. PMID 27479718 DOI: 10.1021/Acs.Chemrestox.6B00057  0.74
2016 Thapa B, Schlegel HB. DFT Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and Polarizable Continuum Model. The Journal of Physical Chemistry. A. PMID 27327957 DOI: 10.1021/Acs.Jpca.6B05040  0.532
2016 Shi X, Thapa B, Li W, Schlegel HB. Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO(+) Fragmentation. The Journal of Physical Chemistry. A. PMID 26814607 DOI: 10.1021/Acs.Jpca.5B12327  0.49
2015 Mitra S, Anand S, Das A, Thapa B, Chawla YK, Minz RW. A molecular marker of disease activity in autoimmune liver diseases with histopathological correlation; FoXp3/RORγt ratio. Apmis : Acta Pathologica, Microbiologica, Et Immunologica Scandinavica. PMID 26434354 DOI: 10.1111/apm.12457  0.439
2015 Thapa B, Schlegel HB. Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation. The Journal of Physical Chemistry. A. 119: 5134-44. PMID 25291241 DOI: 10.1021/Jp5088866  0.551
2015 Thapa B, Schlegel HB. Calculations of p Ka's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation Journal of Physical Chemistry A. 119: 5134-5144. DOI: 10.1021/jp5088866  0.442
2014 Kaur N, Minz RW, Anand S, Saikia B, Aggarwal R, Das A, Thapa BR, Chawla YK. HLA DRB1 Alleles Discriminate the Manifestation of Autoimmune Hepatitis as Type 1 or Type 2 in North Indian Population. Journal of Clinical and Experimental Hepatology. 4: 14-8. PMID 25755530 DOI: 10.1016/j.jceh.2013.12.002  0.421
2014 Kaur N, Minz RW, Anand S, Saikia B, Aggarwal R, Das A, Thapa BR, Chawla YK. HLA DRB1 Alleles Discriminate the Manifestation of Autoimmune Hepatitis as Type 1 or Type 2 in North Indian Population. Journal of Clinical and Experimental Hepatology. 4: 14-8. PMID 25755530 DOI: 10.1016/j.jceh.2013.12.002  0.421
2014 Wickramasinghe LD, Mazumder S, Gonawala S, Perera MM, Baydoun H, Thapa B, Li L, Xie L, Mao G, Zhou Z, Schlegel HB, Verani CN. The mechanisms of rectification in Au|molecule|Au devices based on Langmuir-Blodgett monolayers of iron(III) and copper(II) surfactants. Angewandte Chemie (International Ed. in English). 53: 14462-7. PMID 25366163 DOI: 10.1002/Anie.201408649  0.582
2014 Thapa B, Schlegel HB. Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields. The Journal of Physical Chemistry. A. 118: 10067-72. PMID 25268677 DOI: 10.1021/Jp507251E  0.514
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fields. The Journal of Physical Chemistry. A. 118: 1769-76. PMID 24547970 DOI: 10.1021/Jp410091B  0.518
2014 Thapa B, Schlegel HB. Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields Journal of Physical Chemistry A. 118: 10067-10072. DOI: 10.1021/jp507251e  0.379
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol monocation (CH3OH+) in strong laser fields Journal of Physical Chemistry A. 118: 1769-1776. DOI: 10.1021/jp410091b  0.37
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800 nm and 7 μm laser fields Chemical Physics Letters. 610: 219-222. DOI: 10.1016/J.Cplett.2014.07.033  0.489
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