Publications

Found 208 results
2020
Singh A.N, Yethiraj A..  2020.  Driving Force for the Complexation of Charged Polypeptides. Journal of Physical Chemistry B. 124:1285-1292.
Kil K.H, Yethiraj A., Kim J.S.  2020.  Nematic ordering of hard rods under strong confinement in a dense array of nanoposts. Physical Review E. 101
Jung H., Yethiraj A..  2020.  Phase behavior of continuous-space systems: A supervised machine learning approach. Journal of Chemical Physics. 153
Muralidharan A., Schmidt J.R, Yethiraj A..  2020.  Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields. Journal of Physical Chemistry B. 124:5899-5906.
Jeong K.J, McDaniel J.G, Yethiraj A..  2020.  A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. Journal of Physical Chemistry B. 124:7475-7483.
2019
Chang R., Yethiraj A..  2019.  Can Polymer Chains Cross Each Other and Still Be Entangled? Macromolecules. 52:2000-2006.
Palit S., He L.L, Hamilton W.A, Yethiraj A., Yethiraj A..  2019.  Comment on "Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment" Reply. Physical Review Letters. 123
Cui K., Yethiraj A., Schmidt J.R.  2019.  Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions. Journal of Physical Chemistry B. 123:9222-9229.
Cho H.W, Yethiraj A., Sung B.J.  2019.  Non-universality of the dynamic exponent in two-dimensional random media. Scientific Reports. 9
Son C.Y, McDaniel J.G, Cui Q., Yethiraj A..  2019.  Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nose-Hoover Thermostat. Journal of Physical Chemistry Letters. 10:7523-7530.
McDaniel J.G, Yethiraj A..  2019.  Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules. Journal of Physical Chemistry B. 123:3499-3512.
2018
McDaniel J.G, Son C.Y, Yethiraj A..  2018.  Ab lnitio Force Fields for Organic Anions: Properties of BMIM TFSI , BMIM FSI , and BMIM OTf Ionic Liquids. Journal of Physical Chemistry B. 122:4101-4114.
Son C.Y, McDaniel J.G, Cui Q., Yethiraj A..  2018.  Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4- : A Microsecond Computer Simulation Study Using ab lnitio Force Fields. Macromolecules. 51:5336-5345.
Mantha S., Jackson G.L, Mahanthappa M.K, Yethiraj A..  2018.  Counterion-Regulated Dynamics of Water Confined in Lyotropic Liquid Crystalline Morphologies. Journal of Physical Chemistry B. 122:2408-2413.
Jeong K.J, Yethiraj A..  2018.  The Driving Force for the Association of Gemini Surfactants. Journal of Physical Chemistry B. 122:3259-3265.
McDaniel J.G, Yethiraj A..  2018.  Grotthuss Transport of Iodide in EMIM/I-3 Ionic Crystal. Journal of Physical Chemistry B. 122:250-257.
McDaniel JG, Yethiraj A..  2018.  Influence of Electronic Polarization on the Structure of Ionic Liquids. Journal of Physical Chemistry Letters. 9:4765-4770.
Jackson G.L, Mantha S., Kim S.A, Diallo S.O, Herwig K.W, Yethiraj A., Mahanthappa M.K.  2018.  Ion-specific Confined Water Dynamics in Convex Nanopores of Gemini Surfactant Lyotropic Liquid Crystals. J Phys Chem B. :Inpress.
Jung H., Yethiraj A..  2018.  A simulation method for the phase diagram of complex fluid mixtures. Journal of Chemical Physics. 148
2017
Son C.Y, Yethiraj A., Cui Q..  2017.  Cavity hydration dynamics in cytochrome c oxidase and functional implications. Proceedings of the National Academy of Sciences of the United States of America. 114:E8830-E8836.
Palit S., He L.L, Hamilton W.A, Yethiraj A., Yethiraj A..  2017.  Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment. Physical Review Letters. 118
McDaniel JG, Yethiraj A..  2017.  Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals. Journal of Physical Chemistry B . 121:5048-5057.
Palit S., He L.L, Hamilton W.A, Yethiraj A., Yethiraj A..  2017.  The effect of crowder charge in a model polymer-colloid system for macromolecular crowding: Polymer structure and dynamics. Journal of Chemical Physics. 147
Mantha S., McDaniel J.G, Perroni D.V, Mahanthappa M.K, Yethiraj A..  2017.  Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly. Journal of Physical Chemistry B. 121:565-576.
Kim SA, Jeong K-J, Yethiraj A., Mahanthappa MK.  2017.  Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity. Proceedings of the National Academy of Sciences of the United States of America. 114:4072-4077.
McDaniel J.G, Yethiraj A..  2017.  Proton Diffusion through Bilayer Pores. Journal of Physical Chemistry B. 121:9247-9259.
2016
McDaniel J.G, Choi E., Son C.Y, Schmidt J.R, Yethiraj A..  2016.  Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. Journal of Physical Chemistry B. 120:7024-7036.
McDaniel J.G, Choi E., Son C.Y, Schmidt J.R, Yethiraj A..  2016.  Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field. Journal of Physical Chemistry B. 120:231-243.
Bai H., Xue R.H, Bao H., Zhang L.L, Yethiraj A., Cui Q., Chapman E.R.  2016.  Different states of synaptotagmin regulate evoked versus spontaneous release. Nature Communications. 7
Mantha S., Yethiraj A..  2016.  Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor. Journal of Chemical Physics. 144
McDaniel J.G, Mantha S., Yethiraj A..  2016.  Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals. Journal of Physical Chemistry B. 120:10860-10868.
Son C.Y, McDaniel J.G, Schmidt J.R, Cui Q., Yethiraj A..  2016.  First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4-: An Alternative to Charge Scaling. Journal of Physical Chemistry B. 120:3560-3568.
McDaniel J.G, Yethiraj A..  2016.  Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals. Journal of Chemical Physics. 144
Zhang L.L, Rajendram M., Weibel D.B, Yethiraj A., Cui Q..  2016.  Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multicomponent Lipid Bilayers. Journal of Physical Chemistry B. 120:8424-8437.
Yethiraj A..  2016.  Structure of room temperature ionic liquids. Journal of Physics-Condensed Matter. 28
Oh Y., Kim J., Yethiraj A., Sung B.J.  2016.  Swing motion as a diffusion mechanism of lipid bilayers in a gel phase. Physical Review E. 93
Roy S., Skoff D., Perroni D.V, Mondal J., Yethiraj A., Mahanthappa M.K, Zanni M.T, Skinner J.L.  2016.  Water Dynamics in Gyroid Phases of Self-Assembled Gemini Surfactants. Journal of the American Chemical Society. 138:2472-2475.
2015
Rajendram M., Zhang L.L, Reynolds B.J, Auer G.K, Tuson H.H, Ngo K.V, Cox M.M, Yethiraj A., Cui Q., Weibel D.B.  2015.  Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli. Molecular Cell. 60:374-384.
Choi E., Yethiraj A..  2015.  Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model. Journal of Physical Chemistry B. 119:9091-9097.
Mantha S., Yethiraj A..  2015.  Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent. Journal of Physical Chemistry B. 119:11010-11018.

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