| Patel Group

Chemical and Biomolecular Engineering · Penn Institute for Computational Science

Our research strives to achieve a molecular-level understanding of solvation and transport in aqueous and polymeric systems, with applications ranging from the prediction of protein interactions to the design of advanced materials for water purification and renewable energy.

To study these biological, nanoscopic, and polymeric systems, our group combines principles of statistical mechanics and liquid state theory with state-of-the-art molecular modeling and atomistic simulation techniques. We interface closely with experimentalists, both to realize our predictions and to refine our theoretical models.

News View all

Lizhu presented at the Foundations of Molecular Modeling and Simulations Conference.
Yusheng and Jeongmoon presented at the GRC on Water and Aqueous Solutions.
Amish was promoted to full Professor.
Jeongmoon received the Penn Prize for Excellence in Graduate Teaching.
Akash, Amish, and Lizhu presented at the GRC on Chemistry and Physics of Liquids.
Yusheng presented at the GRC on Liquid Crystals.
PLUMED INDUS is publicly available, find it here: INDUS Code

Surfaces with the same chemical composition but different chemical patterns can have widely varying hydrophobicities. Paper in PNAS

Interpretable machine learning models which incorporate chemical correlations between surface groups accurately predict the hydrophobicities of patterned surfaces. Paper in PNAS

Response of protein hydration waters to an unfavorable potential informs protein interaction interfaces. Paper in PNAS

Rationally-designed surface capable of spontaneously recovering its superhydrophobicity. Paper in PNAS

Characterizing surface wetting and interfacial properties using enhanced sampling. Paper in Soft Matter

Recent publications View all

Z Vicars, J Choi, S Marks, R Remsing and AJ Patel. "Interfacial Ice Density Fluctuations Inform Surface Ice-philicity", ChemRxiv (2024).

Paper Preprint

AU Thosar, Y Cai, SM Marks, Z Vicars, J Choi, A Pallath, and AJ Patel. "On the Engulfment of Antifreeze Proteins by Ice", Proceedings of the National Academy of Sciences (2024).

Paper Preprint

SM Marks, Z Vicars, AU Thosar and AJ Patel. "Characterizing Surface Ice-Philicity Using Molecular Simulations and Enhanced Sampling", The Journal of Physical Chemistry B (2023).

Paper Preprint

NB Rego, AL Ferguson and AJ Patel. "Learning the relationship between nanoscale chemical patterning and hydrophobicity", Proceedings of the National Academy of Sciences, 119 (48) e2200018119 (2022).

Paper

NB Rego and AJ Patel. "Understanding Hydrophobic Effects: Insights from Water Density Fluctuations", Annual Review of Condensed Matter Physics, 13 (1), 303–324 (2022).

Paper arXiv Preprint

AU Thosar and AJ Patel. "Hydration determines anion accumulation", Nature Chemistry, 14 (1), 8–10 (2022).

Paper

D Dhabal, Z Jiang, A Pallath, and AJ Patel. "Characterizing the Interplay between Polymer Solvation and Conformation", Journal of Physical Chemistry B, 125 (20), 5434–5442 (2021).

Paper arXiv Preprint

UR Gabinet, C Lee, R Poling-Skutvik, D Keane, NK Kim, R Dong, Z Vicars, Y Cai, AU Thosar, A Grun, SM Thompson, AJ Patel, CR Kagan, RJ Composto, and CO Osuji. "Nanocomposites of 2D-MoS2 Exfoliated in Thermotropic Liquid Crystals", ACS Materials Letters, 3(6), 704–712 (2021).

Paper

NB Rego, E Xi, and AJ Patel. "Identifying Hydrophobic Protein Patches to Inform Protein Interaction Interfaces", Proceedings of the National Academy of Sciences, 118 (6) e2018234118 (2021).

Paper

H Jiang, AJ Patel. "Recent Advances in Estimating Contact Angles Using Molecular Simulations and Enhanced Sampling Methods", Current Opinion in Chemical Engineering, 23, 130-137 (2019).

Paper

Z Jiang, R Remsing, N Rego, AJ Patel. "Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes", Journal of Physical Chemistry B, 123, 7, 1650-1661 (2019).

Paper arXiv Preprint

H Jiang, S Fialoke, Z Vicars, AJ Patel. "Characterizing Surface Wetting and Interfacial Properties using Enhanced Sampling (SWIPES)", Soft Matter, 15, 860-869 (2019).

Paper Correction arXiv Preprint

N Rego, E Xi, AJ Patel. "Protein Hydration Waters are Susceptible to Unfavorable Perturbations", Journal of the American Chemical Society, 141, 2080-2086 (2019).

Paper arXiv Preprint