Tiwary P - Search Results

1

Tiwary P, Parrinello M. Tiwary P, et al. Phys Rev Lett. 2013 Dec 6;111(23):230602. doi: 10.1103/PhysRevLett.111.230602. Epub 2013 Dec 3. Phys Rev Lett. 2013. PMID: 24476246

2

Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVE.

Vani BP, Aranganathan A, Tiwary P. Vani BP, et al. Among authors: tiwary p. J Chem Inf Model. 2024 Apr 8;64(7):2789-2797. doi: 10.1021/acs.jcim.3c01436. Epub 2023 Nov 20. J Chem Inf Model. 2024. PMID: 37981824 Free PMC article.

3

Computing committors via Mahalanobis diffusion maps with enhanced sampling data.

Evans L, Cameron MK, Tiwary P. Evans L, et al. Among authors: tiwary p. J Chem Phys. 2022 Dec 7;157(21):214107. doi: 10.1063/5.0122990. J Chem Phys. 2022. PMID: 36511548

4

Path sampling of recurrent neural networks by incorporating known physics.

Tsai ST, Fields E, Xu Y, Kuo EJ, Tiwary P. Tsai ST, et al. Among authors: tiwary p. Nat Commun. 2022 Nov 24;13(1):7231. doi: 10.1038/s41467-022-34780-x. Nat Commun. 2022. PMID: 36433982 Free PMC article.

5

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water.

Zhao R, Zou Z, Weeks JD, Tiwary P. Zhao R, et al. Among authors: tiwary p. J Chem Theory Comput. 2023 Dec 26;19(24):9093-9101. doi: 10.1021/acs.jctc.3c01120. Epub 2023 Dec 11. J Chem Theory Comput. 2023. PMID: 38084039

6

Driving and characterizing nucleation of urea and glycine polymorphs in water.

Zou Z, Beyerle ER, Tsai ST, Tiwary P. Zou Z, et al. Among authors: tiwary p. Proc Natl Acad Sci U S A. 2023 Feb 14;120(7):e2216099120. doi: 10.1073/pnas.2216099120. Epub 2023 Feb 9. Proc Natl Acad Sci U S A. 2023. PMID: 36757888 Free PMC article.

7

Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention.

Smith Z, Strobel M, Vani BP, Tiwary P. Smith Z, et al. Among authors: tiwary p. J Chem Inf Model. 2024 Apr 8;64(7):2637-2644. doi: 10.1021/acs.jcim.3c01698. Epub 2024 Mar 7. J Chem Inf Model. 2024. PMID: 38453912 Free PMC article.

8

From Latent Dynamics to Meaningful Representations.

Wang D, Wang Y, Evans L, Tiwary P. Wang D, et al. Among authors: tiwary p. J Chem Theory Comput. 2024 May 14;20(9):3503-3513. doi: 10.1021/acs.jctc.4c00249. Epub 2024 Apr 22. J Chem Theory Comput. 2024. PMID: 38649368

9

Information Bottleneck Approach for Markov Model Construction.

Wang D, Qiu Y, Beyerle ER, Huang X, Tiwary P. Wang D, et al. Among authors: tiwary p. J Chem Theory Comput. 2024 Jun 25;20(12):5352-5367. doi: 10.1021/acs.jctc.4c00449. Epub 2024 Jun 10. J Chem Theory Comput. 2024. PMID: 38859575 Free PMC article.

10

Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling.

Lee S, Wang D, Seeliger MA, Tiwary P. Lee S, et al. Among authors: tiwary p. J Chem Theory Comput. 2024 Jul 23;20(14):6341-6349. doi: 10.1021/acs.jctc.4c00503. Epub 2024 Jul 11. J Chem Theory Comput. 2024. PMID: 38991145

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