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The group in 2021. All group photos

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
  • Amish received the Lindback Award for Distinguished Teaching.
  • Lilia received the Penn Prize for Excellence in Teaching by Graduate Students.
  • Aniket presented at the Statistical Thermodynamics & Molecular Simulations Seminar Series.
  • Amish received the Distinguished Teaching Award from Penn's AIChE Student Chapter.
  • Welcome to the group Lizhu, Yusheng, Jeongmoon, and Alex!
  • Nick defended his thesis and is continuing as a postdoc in the Patel group.
  • PLUMED INDUS is publicly available, find it here: INDUS Code

Recent publications   View all


D Dhabal, Z Jiang, A Pallath, and AJ Patel. "Characterizing the Interplay between Polymer Solvation and Conformation", Journal of Physical Chemistry B (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 (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

S Marks and AJ Patel. "Antifreeze Protein Hydration Waters: Unstructured Unless Bound to Ice", Proceedings of the National Academy of Sciences, 115, 8244-8246 (2018).


Paper