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Nature Communications|September 9, 2024
Thermodynamics-inspired explanations of artificial intelligenceShams Mehdi, Pratyush TiwaryThe Journal of Physical Chemistry. B|May 23, 2022
Quantifying Energetic and Entropic Pathways in Molecular SystemsEric R Beyerle, Shams Mehdi, Pratyush TiwaryThe Journal of Physical Chemistry. B|January 23, 2024
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?Ruiyu Wang, Shams Mehdi, Ziyue Zou, et al.Annual Review of Physical Chemistry|February 21, 2024
Enhanced Sampling with Machine LearningShams Mehdi, Zachary Smith, Lukas Herron, et al.The Journal of Physical Chemistry. B|November 10, 2017
Molecular Determinants and Bottlenecks in the Dissociation Dynamics of Biotin-StreptavidinPratyush TiwaryOrganic & Biomolecular Chemistry|September 13, 2022
Molecular recognition of methylated amino acids and peptides by Pillar[6]MaxQDavid King, Chelsea R Wilson, Lukas Herron, et al.Journal of the American Chemical Society|May 9, 2025
Electric Field's Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined InterfacesRuiyu Wang, Pratyush TiwaryActa Crystallographica. Section A, Foundations of Crystallography|October 18, 2007
An analytical expression for the characteristic length scale for randomly faulted hexagonal close-packed structuresPratyush Tiwary, Dhananjai PandeyThe Journal of Physical Chemistry. B|July 22, 2014
A time-independent free energy estimator for metadynamicsPratyush Tiwary, Michele ParrinelloThe Journal of Chemical Physics|April 9, 2021
State predictive information bottleneckDedi Wang, Pratyush TiwaryPageof 10