PUBLICATIONS | deshmukhgroup

* as a corresponding author

Publications from Deshmukh Group:

86. Data-driven design of Cantor-type FeNiCoCrMn alloys: integrating physics-based models, explainable AI, and experiment

Fangxi Wang, Allana G. Iwanicki, Abhishek T. Sose, Lucas A. Pressley, Tyrel M. McQueen, Sanket A. Deshmukh*

Digital Discovery, 2026, Just accepted, DOI: 10.1039/d6dd00423g.

85. De Novo Autogenic Engineered Living Functional Materials

Hoda M. Hammad, Swarnadeep Seth, Erin C. Jackson, Nicolas Burns, Hongyu Wang, Harrison Priode, Robert B. Moore, Sanket A. Deshmukh, Avinash Manjula-Basavanna, Anna M. Duraj-Thatte*

Advanced Materials, 2026, 38 (52), e74312.

84. CGAgentX: Agentic AI Framework to Develop Transferable Coarse-Grained Models

Swarnadeep Seth, Sanket A. Deshmukh*

bioRxiv, 2026 (preprint).

83. Protonation-dependent substrate release in a bacterial homolog of vesicular glutamate

Charles Plate, Natalia Dmitrieva, Samira Gholami, Mercedes Alfonso-Prieto, Sanket A. Deshmukh, Davide Mandelli*, Paolo Carloni*, Christoph Fahlke

Biophysical Journal, 2026, 125 (7), 1565-1569.

82. Atomistic Insights into Conformations and Solvation Dynamics of Amylose, Dextran, and Pullulan Using Three Force Fields

Parisa Farzeen, Hu Young Yoon, Isabela Trindade Coutinho, Maren Roman, Robert Moore, Sanket A. Deshmukh*

The Journal of Physical Chemistry B, 2026, 130 (15), 4207-4223.

81. Rational Design Reveals Structural Plasticity of the CsgA β-Solenoid Enabling Programmable Autogenic Engineered Living Materials

Hoda M. Hammad, Swarnadeep Seth, Harrison Priode, Erin C. Jackson, Anna Kurowski, Robert B. Moore, Avinash Manjula-Basavanna, Sanket A. Deshmukh, Anna M. Duraj-Thatte*

bioRxiv, 2026 (preprint).

80. Tuning Polyacrylate Composition to Recognize and Modulate Fluorescent Proteins

Darwin C. Gomez, Swarnadeep Seth, Ronnie Mondal, Stephen J. Koehler, Jared G. Baker, Charles Plate, Ian C. Anderson, Mikayla R. Smith, Joey Gloriod, Morgan Gunter, Valerie V. Welborn*, Sanket A. Deshmukh*, C. Adrian Figg*

Angewandte Chemie International Edition, 2026, 65 (2), e20032.

79. 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*

Journal of Chemical Theory and Computation, 2025, 21 (24), 12481-12496.

78. Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties

Soumil Y. Joshi, Teshani Kumarage, Rana Ashkar*, Sanket A. Deshmukh*

Journal of Chemical Theory and Computation, 2025, 21 (19), 9890-9908.

77. Stereochemistry Drives the Macromolecular Conformation and Biological Activity of Glycopolymers

Muhammad Waqas Ishaq, Parisa Farzeen, Lindsay R. Vaughn, Daniel J. Stone, Sanket A. Deshmukh, Cassandra E. Callmann*

ACS Central Science, 2025, 11 (9), 1573-1580.

76. Aggregation of functional groups leads to unexpected lowering of PNIPAM LCST

Soumil Y. Joshi, Sanket A. Deshmukh*

Computational Materials Science, 2025, 258, 114108.

75. Experimentally validated inverse design of FeNiCrCoCu MPEAs and unlocking key insights with explainable AI

Fangxi Wang, Allana G. Iwanicki, Abhishek T. Sose, Lucas A. Pressley, Tyrel M. McQueen*, Sanket A. Deshmukh*

npj Computational Materials, 2025, 11 (1), 124.

74. Dextran-block-poly(benzyl glutamate) block copolymers via aqueous polymerization-induced self-assembly

Abigail F. Chinn, Parisa Farzeen, Zhao Li, Jonathan D. Mase, Clark Vu, Michael D. Schulz, Sanket A. Deshmukh, John B. Matson*

Carbohydrate Polymers, 2025, 352, 123186.

73. 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, Colleen M. Oldmixon, Xiaozhou Yang, Sanket A. Deshmukh*, Amanda J. Morris*

Journal of the American Chemical Society, 2025, 147 (9), 7423-7432.

72. Systematic Evaluation of Macromolecular Carbohydrate-Lectin Recognition Using Precision Glycopolymers

Cole A. Williams, Daniel J. Stone, Soumil Y. Joshi, Gokhan Yilmaz, Parisa Farzeen, Sungjin Jeon, Zamira Harris-Ryden, C. Remzi Becer, Sanket A. Deshmukh, Cassandra E. Callmann*

Biomacromolecules, 2024, 25 (12), 7985-7994.

71. 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, Aditya Savara, Sanket A. Deshmukh*

Journal of Chemical Theory and Computation, 2024, 20 (13), 5732-5742.

70. 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*

Journal of Biological Chemistry, 2024, 300 (2), 105621.

69. 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, Charles Plate, Parisa Farzeen, Emily M. Webb, Lakshmi Kumar Kunche, James Weger-Lucarelli, Andrew N. Lowell, Anne M. Brown, Sanket A. Deshmukh*

The Journal of Physical Chemistry Letters, 2023, 14 (42), 9490-9499.

68. Data driven discovery of MOFs for hydrogen gas adsorption

Samrendra K. Singh, Abhishek T. Sose, Fangxi Wang, Karteek K. Bejagam, Sanket A. Deshmukh*

Journal of Chemical Theory and Computation, 2023, 19 (19), 6686-6703.

67. 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, 2023, 24 (9), 4078-4092.

66. pH-tunable membrane-active polymers, NCMNP2a-x, and their potential membrane protein applications

Thi Kim Hoang Trinh, Andres Jorge Cabezas, Soumil Joshi, Claudio Catalano, Abu Bakkar Siddique, Weihua Qiu, Sanket Deshmukh, Amedee des Georges, Youzhong Guo*

Chemical Science, 2023, 14 (26), 7310-7326.

65. Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity

Zhao Li, Soumil Y. Joshi, Yin Wang, Sanket A. Deshmukh, John B. Matson*

Angewandte Chemie International Edition, 2023, 62 (26), e202303755.

64. 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*

Physical Chemistry Chemical Physics, 2023, 25 (6), 4408-4443.

63. A Comparison between the Lower Critical Solution Temperature Behavior of Polymers and Biomacromolecules

Yuxin Xie, Nan K. Li, Abhishek Singh, Sanket A. Deshmukh, Yaroslava G. Yingling*

Physchem, 2022, 2 (1), 52-71.

62. Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes

Soumil Y. Joshi, Samrendra Singh, and Sanket A. Deshmukh*

npj Computational Materials, 2022, 8 (1), 45.

61. Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide

Abhishek T. Sose, Esmat Mohammadi, Fangxi Wang, and Sanket A. Deshmukh*

Journal of Materials Science, 2022, 57 (23), 10517-10534.

60. Dual-Force Zone Non-Equilibrium Molecular Dynamics Simulations on Nanoporous Metal-Organic Framework Membranes for Separation of H2/CH4 Mixtures

Fangxi Wang, Abhishek T. Sose, Samrendra Singh, and Sanket A. Deshmukh*

ACS Applied Nano Materials, 2022, 5 (3), 4048-4061.

59. Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties

Abhishek T. Sose, Esmat Mohammadi, Preeya Achari, and Sanket A. Deshmukh*

The Journal of Physical Chemistry C, 2022, 126 (4), 2013-2022.

58. A review of computational studies of bottlebrush polymers

Esmat Mohammadi, Soumil Y. Joshi, and Sanket A. Deshmukh*

Computational Materials Science, 2021, 199, 110720.

57. Dehydration of polymer chains initiates graphene folding in water

Soumil Y. Joshi, Samrendra Singh, Karteek K. Bejagam, and Sanket A. Deshmukh*

Carbon, 2021, 180, 244-253.

56. 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, and Sanket A. Deshmukh*

RSC Advances, 2021, 11 (28), 17064-17071.

55. A review of advancements in coarse-grained molecular dynamics simulations

Soumil Y. Joshi, and Sanket A. Deshmukh*

Molecular Simulation, 2021, 47 (10-11), 786-803.

54. 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, John B. Matson

Materials Chemistry Frontiers, 2020, 4 (10), 3022-3031.

53. Machine learning approach for accurate backmapping of coarse-grained models to all-atom models

Yaxin An, and Sanket A. Deshmukh*

Chemical Communications, 2020, 56 (65), 9312-9315.

52. Development of transferable coarse-grained models of amino acids

Olivia Conway, Yaxin An, Karteek K. Bejagam, and Sanket A. Deshmukh*

Molecular Systems Design & Engineering, 2020, 5 (3), 675-685.

51. Solvation dynamics of N-substituted acrylamide polymers and the importance for phase transition behavior

Isabel Ortiz de Solorzano, Karteek K. Bejagam, Yaxin An, Samrendra Singh, and Sanket A. Deshmukh*

Soft Matter, 2020, 16 (6), 1582-1593.

50. Unraveling the conformations of backbone and side chains in thermosensitive bottlebrush polymers

Karteek K. Bejagam, Samrendra Singh, Rebecca Ahn, and Sanket A. Deshmukh*

Macromolecules, 2019, 52 (23), 9398-9408.

49. Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents

Yaxin An, Samrendra Singh, Karteek K. Bejagam, and Sanket A. Deshmukh*

Macromolecules, 2019, 52 (13), 4875-4887.

48. Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations

Samrendra Singh, Karteek K. Bejagam, Yaxin An, and Sanket A. Deshmukh*

Journal of Physical Chemistry A, 2019, 123 (24), 5190–5198.

47. Development of non-bonded interaction parameters between hexagonal boron-nitride and water

Preeya Achari, Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Computational Materials Science, 2019, 161, 339 - 345.

46. Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models

Yaxin An, Karteek K. Bejagam, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2019, 123 (4), 909-921.

45. 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, and Sanket A. Deshmukh*

Journal of Physical Chemistry Letters, 2018,9 (22), 6480-6488.

44. Machine-Learned Coarse-Grained Models

Karteek K. Bejagam, Samrendra Singh, Yaxin An, and Sanket A. Deshmukh*

Journal of Physical Chemistry Letters, 2018, 9 (16), 4667-4672.

43. Development of New Transferable Coarse-Grained Models of Hydrocarbons

Yaxin An, Karteek K. Bejagam, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2018, 122 (28), 7143–7153.

42. Nanoparticle activated and directed assembly of graphene into a nanoscroll

Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Carbon, 2018, 134, 43-52.

41. PSO Assisted Development of New Transferable Coarse-Grained Water Models

Karteek K. Bejagam, Samrendra Singh, Yaxin An, Carter Berry, and Sanket A. Deshmukh*

Journal of Physical Chemistry B, 2018, 122 (6), 1958–1971.

40. Development of Non‐bonded Interaction Parameters between Graphene and Water using Particle Swarm Optimization

Karteek K. Bejagam, Samrendra Singh, and Sanket A. Deshmukh*

Journal of Computational Chemisty, 2018, 39 (12), 721-734.

Publications from PhD and Post-doctoral Contribution:

39. Crystallization Kinetics in AlxCrCoFeNi (0 ≤ x ≤ 40) High-Entropy Alloys

Aayush Sharma, Sanket A. Deshmukh*, Peter K. Liaw, and Ganesh Balasubramanian.

Scripta Materialia, 2017, 141, 54-57.

38. Controlling the Aqueous Solubility of PNIPAM with Hydrophobic Molecular Units

Rahul Singh, Sanket A. Deshmukh*, Ganesh Kamath, Subramanian Sanakaranarayanan, and Ganesh Balasubramanian.

Computational Materials Science, 2017, 126, 191-203.

37. Water Ordering Controls the Dynamic Equilibrium of Micelle-Fiber Formation in Self-Assembly of Peptide Amphiphiles.

Sanket A. Deshmukh*, Lee A. Solomon, Ganesh Kamath, Chris H. Fry, Subramanian Sanakaranarayanan.

Nature Communications, 2016, 7, 12367.

36. Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres.

Badri Narayanan, Sanket A Deshmukh, Lok Kumar Shrestha, Katsuhiko Ariga, Vilas G Pol, Subramanian KRS Sankaranarayanan.

Applied Physics Letters, 2016, 109, 041901.

35. In Situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles.

Andrew Ulvestad, Kiran Sasikumar, Jong Woo Kim, Ross Harder, Evan Maxey, Jesse N Clark, Badri Narayanan, Sanket A Deshmukh, Nicola Ferrier, Paul Mulvaney, Subramanian KRS Sankaranarayanan, Oleg G Shpyrko.

The Journal of Physical Chemistry Letters, 2016, 7 (15), pp 3008–3013.

34. Nanoscale origin and evolution of kinetically induced defects in carbon spheres

Sanket A. Deshmukh*, Ganesh Kamath, Badri Narayanan, Vilas G. Pol, Jianguo Wen, Dean J. Miller, and Subramanian K.R.S. Sankaranarayanan.

Carbon, 2016, 96, 647.

33. Metal induced ultra-fast transformation of diamond into single domain graphene on wafer scale

Diana Berman, Sanket A. Deshmukh, Badri Narayanan, Subramanian K.R.S. Sankaranarayanan, Z. Yan, Alexander A. Balandin, Alexander Zinovev, Daniel Rosenmann, Anirudha V. Sumant.

Nature Communications, 2016, 7, 12099.

32. Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes

Zhang Jiang, Jinbo He, Sanket A. Deshmukh, Pongsakorn Kanjanaboos, Ganesh Kamath, Yifan Wang, Subramanian K.R.S. Sankaranarayanan, Jin Wang, Heinrich M. Jaeger, Xiao-Min Lin.

Nature Materials, 2015, 14, 912.

(Commentaries and Press Reports: Argonne news, Nanowerk, Bioportfolio, phys.org, Orthospine news, meelieu.com, Observer Chronicle, Myinforms.com, Technology.org)

31. Macroscale Superlubricity Enabled by Graphene Nanoscroll Formation

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha Sumant.

Science, 2015, 348 (6239), 1118 [Joint first author]

Selected for ScienceXpress: DOI: 10.1126/science.1262024

Research Highlights:

(a) “Slippery When Dry” by James Hone and Robert W. Carpick, Science, 2015, 348 (6239), 1087

(b) “Sliding Scrolls” by John Plummer, Nature Materials, 2015, 14, 654

(c) “Diamond Puts A New Shine On Friction-Free Graphene” by Cordelia Sealy, NanoToday, 2015, http://dx.doi.org/10.1016/j.nantod.2015.06.003

(d) “Simulations Lead to Design of Near-Frictionless Material” by Jim Collins at (i) Argonne Leadership Computing Facility, 2015, https://www.alcf.anl.gov/articles/simulations-lead-design-near-frictionless-material (ii) Featured at Department of Energy (DOE) Office of Science - “Science Headlines”, 2015

(Commentaries and Press Reports: 2D research, Argonne News, Phys org, Graphene info, Chemistry world, TechFragments, Global news connect, Grafeen, Controlled environments, Nanowerk, R&D magazine, Technology org, Science and technology news, Investor intel for investors, NZ healthtech, Scopii, World industrial reporter (WIR), Engineering.com, Gizmag, Waowtech, Nanotechnology now, Ideapoke, City A. M., Solid state technology, Nanotechnology world association, Webtechking.com, Electronics weekly, Materials resourcing, Materials gate news, Teoti, theengineer.co.uk, Sciencenewsline technology, Infohightech, EurekaAlert, AZO materials, ECN magazine, Product design and development, I-connect007, Scicasts, Science daily, Manufacturing talk radio, lukor.net magazine, innovations report, Base of engineers)

30. Strong correlations between structural order and passive state at water–copper oxide interfaces

Badri Narayanan, Sanket A. Deshmukh, Subramanian K. R. S. Sankaranarayanan, and Shriram Ramanathan.

Electrochimica Acta, 2015, 179, 386.

29. Extraordinary Macroscale Wear Resistance of One Atom Thick Graphene Layer

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha Sumant.

Advanced Functional Materials, 2015, 24 (42), 6640. (Journal Frontipiece Cover)

(Commentaries and Press Reports: 2D research, Argonne news, OEM off-highway, Atom thick rumors)

28. Femto-second Laser Pulse Driven Melting in Gold Nanorod Aqueous Colloidal Suspension: Identification of a Transition from Stretched to Exponential Kinetics

Yuelin Li, Zhang Jiang, Xiao-Min Lin, Haidan Wen, Donald A. Walko, Sanket A. Deshmukh, Ram Subbaraman, Subramanian KRS Sankaranarayanan, Stephen Gray, and Phay Ho.

Nature Scientific Reports, 2015, 5, 8146.

(Commentaries and Press Reports: Science daily, Argonne news, (e)science news, Phys org, Open nanofabrication, Nanowerk, About world news, Nanorod news feed, 48.pm)

27. Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure

Sanket A. Deshmukh, Ganesh Kamath, and Subramanian K.R.S. Sankaranarayanan.

ChemPhysChem, 2014, 15(8), 1632.

(Featured in: Spotlights on our sister journals: Angew. Chem. Int. Ed. 27/2014, 2014, 126, 27, 6968.)

26. Kinetic Pathways to Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene

Sanket A. Deshmukh, Ganesh Kamath, Vilas G. Pol, and Subramanian K.R.S. Sankaranarayanan.

J. Phy. Chem. C, 2014, 118 (18), 9706. (Journal Cover: May 8, 2014: Vol. 118, Iss. 18)

25. Probing the Evolution and Morphology of Hard Carbon Spheres

Vilas G. Pol, Jianguo Wen, Kah Chun Lau, Sam Callear, Chi-Kai Lin, Sanket A. Deshmukh, Subramanian Sankaranarayanan, Larry A. Curtiss, William I. F. David, Dean J. Miller, and Michael M. Thackeray.

Carbon, 2014, 68, 104. (Journal Cover: April 2014, Vol. 70)

24. In Silico Based Rank-Order Determination and Experiments on Non-Aqueous Electrolytes for Sodium Ion Battery Applications

Ganesh Kamath, Richard Cutler, Sanket A. Deshmukh, Mehdi Shakourian-Fard, Riley Parrish, Joshua Huether, Darryl Butt, Claire Xiong, and Subramanian Sankaranarayanan.

J. Phy. Chem. C, 2014, 118 (25), 13406.

23. Comparison of the Interfacial Dynamics of Water Sandwiched Between Static and Flexible Graphene sheets

Sanket A. Deshmukh, Ganesh Kamath, and Subramanian K.R.S. Sankaranarayanan.

Soft Matter, 2014, 10, 4067. (Journal Cover: DOI: 10.1039/C4SM90067G)

22. Non-equilibrium Effects Evidenced by Vibrational Spectra During Coil-to-Globule Transition in Poly(N-isopropylacrylamide) Subjected to Ultrafast Heating-Cooling Cycle

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini.

Soft Matter, 2014, 10,1462. (Journal Cover: DOI: 10.1039/C4SM90020K)

21. Chloride Ions Induce Order-Disorder Transition at Water-Oxide Interfaces

Sanket A. Deshmukh, Ganesh Kamath, Shriram Ramanathan, and Subramanian K.R.S. Sankaranarayanan.

Phy. Rev. E., 2013, 88, 062119.

(Commentaries and Press Reports: Argonne News, Phys org, Highbeam, Nanowerk, FrogHeart)

20. Comparison of Select Polarizable and Non-Polarizable Water Models in Predicting Solvation Dynamics of Water Confined Between Magnesium Oxide Slabs

Ganesh Kamath, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan.

J. Phys.: Condens. Matter, 2013, 25, 305003.

19. Thermodynamic Considerations for Solubility and Conformational Transitions of PNIPAM

Ganesh Kamath, Sanket A. Deshmukh, G. Baker, D. C. Mancini, and S. Sankaranarayanan.

Phys. Chem. Chem. Phys., 2013, 15, 12667.

18. Atomistic Insights Into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

Ram Subbaraman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan.

J. Phys. Chem. C, 2013, 117 (10), 5195-5207.

17. Atomistic Insights into Solvation Dynamics and Conformational Transformation in Thermo-Sensitive and Non-Thermo-Sensitive Oligomers

Sanket A. Deshmukh, Zheng Li, Kamlesh J. Suthar, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini.

Polymer, 2013, 54 (1), 210.

16. The Interfacial Dynamics of Water Sandwiched Between Graphene Sheets are Governed by the Slit Width

Sanket A. Deshmukh, Ganesh Kamath, Gary A. Baker, Anirudha V. Sumant, and Subramanian K.R.S. Sankaranarayanan.

Surface Science, 2013, 609, 129.

15. Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

Sanket A. Deshmukh and Subramanian K.R.S. Sankaranarayanan.

Phys. Chem. Chem. Phys., 2012,14, 15593.

14. Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers Through the LCST

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Kamlesh Suthar, and Derrick C. Mancini.

J. Phys. Chem. B, 2012, 116 (9), 2651.

(Commentaries and Press Reports: NERSC news, ALCF news, Office of Sciences)

13. Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across Lower Critical Solution Temperature

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini.

J. Phys. Chem. B, 2012, 116 (18), 5501.

12. Atomic Scale Characterization Of The Conformational Dynamics Of A Thermo-Sensitive And A Non-Thermo-Sensitive Oligomer Using Vibrational Spectra Obtained From Molecular Dynamics

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini.

Polymer, 2012, 53 (6), 1306.

11. Molecular Simulation Study of the Effect of Cross-linker On the Properties of Poly(N-isopropyl acrylamide) Hydrogel

Sanket Deshmukh, Damian A. Mooney, Thomas McDermott, and J. M. Don MacElroy.

Molecular Simulation, 2011, 37, 10 (9), 846.

10. Molecular Modeling of Thermo-Responsive Hydrogels: Observation of Lower Critical Solution Temperature

Sanket Deshmukh, Damian A. Mooney, Thomas McDermott, Savita Kulkarni and J. M. Don MacElroy.

Soft Matter, 2009, 5, 1514.

9. Synthesis and characterization of copolyarylates using tin octoate as a catalyst

P. B. Waghmare, P. Pathak, S. A. Deshmukh, S. B. Idage and B. B. Idage.

J. Appl. Polym. Sci., 2006, 101, 1, 70.

8. Synthesis and Characterization of Siloxane Copolyesters Containing Phenylindane Linkages

P. B. Waghmare, S. A. Deshmukh, S. B. Idage and B. B. Idage.

J. Appl. Polym. Sci., 2006, 101, 4, 2668.

LIST OF PEER-REVIEWED CONFERENCE PROCEEDINGS

7. Bridging Experimental and Theoretical Gas Transport In Polynorbornene Membranes through Structure-Property Relationships

Ruwanthika Kularathna, Daniela S. Gonzalez, Saswat Gautam, John B. Matson, Sanket A. Deshmukh, Stephen Martin*

2026 AIChE Annual Meeting

6. Integrating Multi-Scale Modeling with Data-Driven Frameworks for Rational Design of Glycomaterials and Their Functional Interfaces

Sanket A. Deshmukh*

2025 AIChE Annual Meeting

5. Investigating Adsorption of Mono/Oligosaccharides on Carbon Nanotubes Using Molecular Simulations

Parisa Farzeen, Sanket A. Deshmukh*

2024 AIChE Annual Meeting

4. Bayesian Uncertainty Quantification of Transferable Coarse-Grained Models of Monosaccharides

Parisa Farzeen, Abhishek T. Sose, Soumil Y. Joshi, Sanket A. Deshmukh*

2024 AIChE Annual Meeting

3. Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures

Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan.

2013 MRS Fall Meeting proceedings

2. Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly(N-isopropylacrylamide)

Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan.

2013 MRS Fall Meeting proceedings

1. Agglomeration Dynamics in Thermo-Sensitive Polymers across the Lower Critical Solution Temperature: A Molecular Dynamics Simulation Study

Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini.

2011 MRS Fall Meeting proceedings