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The Journal of Physical Chemistry Letters|October 30, 2018
Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained ModelKarteek K Bejagam, Yaxin An, Samrendra Singh, et al.The Journal of Physical Chemistry. B|April 12, 2012
Vibrational spectra of proximal water in a thermo-sensitive polymer undergoing conformational transition across the lower critical solution temperatureSanket A Deshmukh, Subramanian K R S Sankaranarayanan, Derrick C ManciniThe Journal of Physical Chemistry. A|June 1, 2019
Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics SimulationsSamrendra K Singh, Karteek K Bejagam, Yaxin An, et al.The Journal of Physical Chemistry. B|January 23, 2018
PSO-Assisted Development of New Transferable Coarse-Grained Water ModelsKarteek K Bejagam, Samrendra Singh, Yaxin An, et al.The Journal of Biological Chemistry|January 4, 2024
Probing the role of protein conformational changes in the mechanism of prenylated-FMN-dependent phenazine-1-carboxylic acid decarboxylasePrathamesh M Datar, Soumil Y Joshi, Sanket A Deshmukh, et al.The Journal of Physical Chemistry. B|February 3, 2012
Role of solvation dynamics and local ordering of water in inducing conformational transitions in poly(N-isopropylacrylamide) oligomers through the LCSTSanket A Deshmukh, Subramanian K R S Sankaranarayanan, Kamlesh Suthar, et al.Angewandte Chemie (International Ed. in English)|May 17, 2023
Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and SelectivityZhao Li, Soumil Y Joshi, Yin Wang, et al.Materials Chemistry Frontiers|November 9, 2020
A combined experimental and computational approach reveals how aromatic peptide amphiphiles self-assemble to form ion-conducting nanohelicesYin Wang, Yaxin An, Yulia Shmidov, et al.Journal of Chemical Theory and Computation|September 27, 2023
Data Driven Discovery of MOFs for Hydrogen Gas AdsorptionSamrendra K Singh, Abhishek T Sose, Fangxi Wang, et al.Physical Chemistry Chemical Physics : PCCP|February 1, 2023
A review of recent advances and applications of machine learning in tribologyAbhishek T Sose, Soumil Y Joshi, Lakshmi Kumar Kunche, et al.Pageof 4