研究领域

Development and application of reactive and polarizable force fields as efficient replacements for quantum mechanics in simulations of reactions in complex media. Solid-state NMR studies of structure and function in membrane proteins and bio-inspired materials.

In our research, we are primarily interested in (a) force fields for efficiently simulating chemical reactions in complex media, (b) control of water by gas vesicle proteins for buoyance in unicellular organisms, (c) active ion transport by membrane proteins for energy storage and homeostasis

近期论文

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Transferable Pseudoclassical Electrons for Aufbau of Atomic Ions. Ekesan S, Kale S, Herzfeld J. Journal of Computational Chemistry 35, 1159-1164 (2014). Proton Defect Solvation and Dynamics in Aqueous Acid and Base. Kale S, Herzfeld J. Angewandte Chemie Int Ed 51, 11029-11032 (2012). Natural Polarizability and Flexibility via Explicit Valency: the Case of Water. Kale S, Herzfeld J. Journal of Chemical Physics 136, 084109 (2012). Soft Shifted Force Compensation for Strongly Ionic Systems. Kale S, Herzfeld J. Journal of Chemical Theory and Computation 7, 3620-3624 (2011). Lewis-Inspired Representation of Dissociable Water in Clusters and Grotthuss Chains. Kale S, Herzfeld J, Dai S, Blank M. Journal of Biological Physics 38, 49-60 (2011). Reactive MM: An efficient force field with explicit valence electron pairs. Kale S, Herzfeld J. American Chemical Society Meeting COMP 306 (March 2011). Efficient reaction force field: From proton transport to simple organic reactions. Kale S, Herzfeld J. American Chemical Society Meeting PHYS 350 (August 2010). A Simple Model for Amphiprotic Water and Proton Transfer Reactions. Kale S, Herzfeld J. Biophysical J. 96, 240A Supplement 1 (February 2009). Applications of a simple reaction force field for polarization, H-bonding, and proton transfer in peptides and water. Kale S, Herzfeld J. American Chemical Society Meeting PHYS 308 (August 2008). Monte Carlo simulations of neutral, protonated and deprotonated clusters of Lewis Water. Kale S, Dai SZ, Vugmeyster L, Blank M, Herzfeld J. American Chemical Society Meeting PHYS 64 (August 2007). Efficient LEWIS potentials for water, its ions and other second row hydrides. Herzfeld J, Dai SZ, Blank M. American Chemical Society Meeting PHYS 544 (August 2007). A model for polarizable and ionizable water. Herzfeld J, Blank M, Dai SZ. Biophysical J. 567A Suppl. S (January 2007)