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State predictive information bottleneck.
Wang D, Tiwary P. Wang D, et al. Among authors: tiwary p. J Chem Phys. 2021 Apr 7;154(13):134111. doi: 10.1063/5.0038198. J Chem Phys. 2021. PMID: 33832235
Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics.
Zou Z, Tsai ST, Tiwary P. Zou Z, et al. Among authors: tiwary p. J Phys Chem B. 2021 Dec 2;125(47):13049-13056. doi: 10.1021/acs.jpcb.1c07595. Epub 2021 Nov 17. J Phys Chem B. 2021. PMID: 34788047
The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the "spectral gap optimization of order parameters (SGOOP)" approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased u …
The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the "spectral gap optimiz …
AlphaFold2-RAVE: From Sequence to Boltzmann Ranking.
Vani BP, Aranganathan A, Wang D, Tiwary P. Vani BP, et al. Among authors: tiwary p. J Chem Theory Comput. 2023 Jul 25;19(14):4351-4354. doi: 10.1021/acs.jctc.3c00290. Epub 2023 May 12. J Chem Theory Comput. 2023. PMID: 37171364 Free PMC article.
110 results