Thapa B - Search Results

1

Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application.

Hosseini S, Thapa B, Medeiros MJ, Pasciak EM, Pence MA, Twum EB, Karty JA, Gao X, Raghavachari K, Peters DG, Mubarak MS. Hosseini S, et al. Among authors: thapa b. J Org Chem. 2020 Aug 21;85(16):10658-10669. doi: 10.1021/acs.joc.0c01220. Epub 2020 Aug 2. J Org Chem. 2020. PMID: 32687355

2

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach.

Thapa B, Beckett D, Jovan Jose KV, Raghavachari K. Thapa B, et al. J Chem Theory Comput. 2018 Mar 13;14(3):1383-1394. doi: 10.1021/acs.jctc.7b01198. Epub 2018 Feb 16. J Chem Theory Comput. 2018. PMID: 29450992

3

Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method.

Thapa B, Beckett D, Erickson J, Raghavachari K. Thapa B, et al. J Chem Theory Comput. 2018 Oct 9;14(10):5143-5155. doi: 10.1021/acs.jctc.8b00531. Epub 2018 Sep 28. J Chem Theory Comput. 2018. PMID: 30265003

4

Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach.

Gupta AK, Thapa B, Raghavachari K. Gupta AK, et al. Among authors: thapa b. J Chem Theory Comput. 2019 Jul 9;15(7):3991-4002. doi: 10.1021/acs.jctc.9b00152. Epub 2019 Jun 5. J Chem Theory Comput. 2019. PMID: 31181886

5

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method.

Thapa B, Raghavachari K. Thapa B, et al. J Chem Inf Model. 2019 Aug 26;59(8):3474-3484. doi: 10.1021/acs.jcim.9b00432. Epub 2019 Aug 12. J Chem Inf Model. 2019. PMID: 31356073

6

Accurate pK_a Evaluations for Complex Bio-Organic Molecules in Aqueous Media.

Thapa B, Raghavachari K. Thapa B, et al. J Chem Theory Comput. 2019 Nov 12;15(11):6025-6035. doi: 10.1021/acs.jctc.9b00606. Epub 2019 Oct 9. J Chem Theory Comput. 2019. PMID: 31596078

7

Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method.

Sadhukhan T, Beckett D, Thapa B, Raghavachari K. Sadhukhan T, et al. Among authors: thapa b. J Chem Theory Comput. 2019 Nov 12;15(11):5998-6009. doi: 10.1021/acs.jctc.9b00563. Epub 2019 Oct 18. J Chem Theory Comput. 2019. PMID: 31625737

8

G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation.

Maier S, Thapa B, Raghavachari K. Maier S, et al. Among authors: thapa b. Phys Chem Chem Phys. 2020 Feb 26;22(8):4439-4452. doi: 10.1039/c9cp06622e. Phys Chem Chem Phys. 2020. PMID: 32051989

9

Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method.

Thapa B, Erickson J, Raghavachari K. Thapa B, et al. J Chem Inf Model. 2020 Jun 22;60(6):2924-2938. doi: 10.1021/acs.jcim.9b01123. Epub 2020 May 14. J Chem Inf Model. 2020. PMID: 32407081

10

Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method.

Chandy SK , Thapa B , Raghavachari K . Chandy SK , et al. Among authors: thapa b. Phys Chem Chem Phys. 2020 Dec 16;22(47):27781-27799. doi: 10.1039/d0cp05064d. Phys Chem Chem Phys. 2020. PMID: 33244526

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

682 results

Search Page

Filters