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Asterisk (*) denotes corresponding authors. Hashtag (#) denotes equal contribution.

2023

Coarse-grained DNA models to study protein-DNA interactions and liquid-liquid phase separation

Utkarsh Kapoor, Young C. Kim, Jeetain Mittal*

Journal of Chemical Theory and Computation, 2023

2022

Molecular interactions underlying the phase separation of HP1α: Role of phosphorylation, ligand and nucleic acid binding

Cheenou Her,# Tien M Phan,# Nina Jovic, Utkarsh Kapoor, Bryce E Ackermann, Azamat Rizuan, Young C Kim, Jeetain Mittal,* Galia T Debelouchina*

Nucleic Acids Research, 2022

Principles governing the phase separation of multi-domain proteins

Priyesh Mohanty,* Utkarsh Kapoor, Dinesh Sundaravadivelu Devarajan, Tien Minh Phan, Azamat Rizuan, Jeetain Mittal*

Biochemistry, 2022

Impact of Polydopamine Nanoparticle Surface Pattern and Roughness on Interactions with Poly (ethylene glycol) in Aqueous Solution: A Multiscale Modeling and Simulation Study

Utkarsh Kapoor, Arthi Jayaraman*

Journal of Physical Chemistry B, 2022

2021

Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation

Utkarsh Kapoor,# Arjita Kulshreshtha,# Scott C Brown, Arthi Jayaraman*

ACS Applied Polymer Materials, 2021

Anisotropic Synthetic Allomelanin Materials via Solid State Polymerization of Self-Assembled 1,8-Dihydroxynaphthalene Dimers

Xuhao Zhou, Xinyi Gong, Wei Cao, Christopher J Forman, Julia Oktawiec, Liliana D'Alba, Hao Sun, Matthew P Thompson, Ziying Hu, Utkarsh Kapoor, Naneki C McCallum, Christos D Malliakas, Omar K Farha, Arthi Jayaraman, Matthew D Shawkey, Nathan C Gianneschi*

Angewandte Chemie International Edition, 2021

Unraveling the Structure and Function of Melanin through Synthesis

Wei Cao,# Xuhao Zhou,# Naneki C McCallum, Ziying Hu, Qing Zhe Ni, Utkarsh Kapoor, Christian M Heil, Kristine S Cay, Tara Zand, Alex J Mantanona, Arthi Jayaraman, Ali Dhinojwala, Dimitri D Deheyn, Matthew D Shawkey, Michael D Burkart, Jeffrey D Rinehart, Nathan C Gianneschi*

Journal of the American Chemical Society, 2021

2020

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Utkarsh Kapoor,# Arjita Kulshreshtha,# Arthi Jayaraman*

Polymers, 2020

Self-Assembly of Allomelanin Dimers and the Impact of Poly (ethylene glycol) on the Assembly: A Molecular Dynamics Simulation Study

Utkarsh Kapoor, Arthi Jayaraman*

Journal of Physical Chemistry B, 2020

Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures

Utkarsh Kapoor, Jindal K Shah*

Journal of Physical Chemistry B, 2020

2019

2018

Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures

Utkarsh Kapoor, Jindal K Shah*

Journal of Physical Chemistry B, 2018

Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3- methylimidazolium Octylsulfate Ionic Liquid

Utkarsh Kapoor, Jindal K Shah*

Journal of Theoretical and Computational Chemistry, 2018

Thermophysical Properties of Imidazolium-Based Binary Ionic Liquid Mixtures Using Molecular Dynamics Simulations

Utkarsh Kapoor, Jindal K Shah*

Journal of Chemical & Engineering Data, 2018

Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series

Utkarsh Kapoor, Jindal K Shah*

Journal of Physical Chemistry B, 2018

2016

Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations

Utkarsh Kapoor, Jindal K Shah*

Industrial & Engineering Chemistry Research, 2016

Asterisk (*) denotes corresponding authors. Hashtag (#) denotes equal contribution.

2023

Coarse-grained DNA models to study protein-DNA interactions and liquid-liquid phase separation

2022

Molecular interactions underlying the phase separation of HP1α: Role of phosphorylation, ligand and nucleic acid binding

Principles governing the phase separation of multi-domain proteins

Impact of Polydopamine Nanoparticle Surface Pattern and Roughness on Interactions with Poly (ethylene glycol) in Aqueous Solution: A Multiscale Modeling and Simulation Study

2021

Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation

Anisotropic Synthetic Allomelanin Materials via Solid State Polymerization of Self-Assembled 1,8-Dihydroxynaphthalene Dimers

Unraveling the Structure and Function of Melanin through Synthesis

2020

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Self-Assembly of Allomelanin Dimers and the Impact of Poly (ethylene glycol) on the Assembly: A Molecular Dynamics Simulation Study

Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures

2019

Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures

Monte Carlo Simulations of Pure and Mixed Gas Solubilities of CO2 and CH4 in Nonideal Ionic Liquid–Ionic Liquid Mixtures

Evaluation of the Predictive Capability of Ionic Liquid Force Fields for CH4, CO2, NH3, and SO2 Phase Equilibria

2018

Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures

Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3- methylimidazolium Octylsulfate Ionic Liquid

Thermophysical Properties of Imidazolium-Based Binary Ionic Liquid Mixtures Using Molecular Dynamics Simulations

Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series

2016

Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations

Utkarsh Kapoor