Publications by authors named "Sanket A Deshmukh"

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Development and Bayesian Uncertainty Quantification of Coarse-Grained Models of Metals Based on Embedded Atom Method Potentials.
Abhishek T Sose, Troy Gustke, Karteek K Bejagam, Fangxi Wang, Aditya Savara, Sanket A Deshmukh

J Chem Theory Comput· December 2025

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Tuning Polyacrylate Composition to Recognize and Modulate Fluorescent Proteins.
Darwin C Gomez, Swarnadeep Seth, Ronnie Mondal, Stephen J Koehler, Jared G Baker, Sanket A Deshmukh

Angew Chem Int Ed Engl· November 2025

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Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.
Soumil Y Joshi, Teshani Kumarage, Rana Ashkar, Sanket A Deshmukh

J Chem Theory Comput· October 2025

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Stereochemistry Drives the Macromolecular Conformation and Biological Activity of Glycopolymers.
Muhammad Waqas Ishaq, Parisa Farzeen, Lindsay R Vaughn, Daniel J Stone, Sanket A Deshmukh

ACS Cent Sci· September 2025

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Photoactivated Multivariate Metal-Organic Frameworks for On-Demand Drug Release: The Role of Host-Guest Interactions.
Hannah D Cornell, Abhishek T Sose, Stefan Ilic, Sreenivasulu Chinnabattigalla, Naomei E Lidman, Sanket A Deshmukh

J Am Chem Soc· March 2025

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Systematic Evaluation of Macromolecular Carbohydrate-Lectin Recognition Using Precision Glycopolymers.
Cole A Williams, Daniel J Stone, Soumil Y Joshi, Gokhan Yilmaz, Parisa Farzeen, Sanket A Deshmukh

Biomacromolecules· December 2024

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Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields.
Abhishek T Sose, Troy Gustke, Fangxi Wang, Gaurav Anand, Sanjana Pasupuleti, Sanket A Deshmukh

J Chem Theory Comput· July 2024

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Probing the role of protein conformational changes in the mechanism of prenylated-FMN-dependent phenazine-1-carboxylic acid decarboxylase.
Prathamesh M Datar, Soumil Y Joshi, Sanket A Deshmukh, E Neil G Marsh

J Biol Chem· February 2024

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Data Driven Discovery of MOFs for Hydrogen Gas Adsorption.
Samrendra K Singh, Abhishek T Sose, Fangxi Wang, Karteek K Bejagam, Sanket A Deshmukh

J Chem Theory Comput· October 2023

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Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios.
Samrendra K Singh, Kelsie King, Cole Gannett, Christina Chuong, Soumil Y Joshi, Sanket A Deshmukh

J Phys Chem Lett· October 2023

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Development, Validation, and Applications of Nonbonded Interaction Parameters between Coarse-Grained Amino Acid and Water Models.
Esmat Mohammadi, Soumil Y Joshi, Sanket A Deshmukh

Biomacromolecules· September 2023

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Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity.
Zhao Li, Soumil Y Joshi, Yin Wang, Sanket A Deshmukh, John B Matson

Angew Chem Int Ed Engl· June 2023

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A review of recent advances and applications of machine learning in tribology.
Abhishek T Sose, Soumil Y Joshi, Lakshmi Kumar Kunche, Fangxi Wang, Sanket A Deshmukh

Phys Chem Chem Phys· February 2023

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Modelling drug adsorption in metal-organic frameworks: the role of solvent.
Abhishek T Sose, Hannah D Cornell, Bradley J Gibbons, Ashley A Burris, Amanda J Morris, Sanket A Deshmukh

RSC Adv· May 2021

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A combined experimental and computational approach reveals how aromatic peptide amphiphiles self-assemble to form ion-conducting nanohelices.
Yin Wang, Yaxin An, Yulia Shmidov, Ronit Bitton, Sanket A Deshmukh

Mater Chem Front· October 2020

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Machine learning approach for accurate backmapping of coarse-grained models to all-atom models.
Yaxin An, Sanket A Deshmukh

Chem Commun (Camb)· August 2020

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Solvation dynamics of N-substituted acrylamide polymers and the importance for phase transition behavior.
Isabel Ortiz de Solorzano, Karteek K Bejagam, Yaxin An, Samrendra K Singh, Sanket A Deshmukh

Soft Matter· February 2020

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Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations.
Samrendra K Singh, Karteek K Bejagam, Yaxin An, Sanket A Deshmukh

J Phys Chem A· June 2019

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Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models.
Yaxin An, Karteek K Bejagam, Sanket A Deshmukh

J Phys Chem B· January 2019

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Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model.
Karteek K Bejagam, Yaxin An, Samrendra Singh, Sanket A Deshmukh

J Phys Chem Lett· November 2018

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Machine-Learned Coarse-Grained Models.
Karteek K Bejagam, Samrendra Singh, Yaxin An, Sanket A Deshmukh

J Phys Chem Lett· August 2018

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Development of New Transferable Coarse-Grained Models of Hydrocarbons.
Yaxin An, Karteek K Bejagam, Sanket A Deshmukh

J Phys Chem B· July 2018

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Development of non-bonded interaction parameters between graphene and water using particle swarm optimization.
Karteek K Bejagam, Samrendra Singh, Sanket A Deshmukh

J Comput Chem· May 2018

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PSO-Assisted Development of New Transferable Coarse-Grained Water Models.
Karteek K Bejagam, Samrendra Singh, Yaxin An, Carter Berry, Sanket A Deshmukh

J Phys Chem B· February 2018

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Water ordering controls the dynamic equilibrium of micelle-fibre formation in self-assembly of peptide amphiphiles.
Sanket A Deshmukh, Lee A Solomon, Ganesh Kamath, H Christopher Fry, Subramanian K R S Sankaranarayanan

Nat Commun· August 2016

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