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Research Output

  • 1121 Citations
  • 16 h-Index
  • 35 Article
  • 1 Conference contribution
  • 1 Comment/debate
  • 1 Review article
2020

Predicting selectivity of paracellular pores for biomimetic applications

Rajagopal, N., Durand, A. J. & Nangia, S., Mar 2020, In : Molecular Systems Design and Engineering. 5, 3, p. 686-696 11 p.

Research output: Contribution to journalArticle

1 Scopus citations
2019

Computational nanoscopy of tight junctions at the blood–brain barrier interface

Rajagopal, N., Irudayanathan, F. J. & Nangia, S., Nov 2 2019, In : International journal of molecular sciences. 20, 22, 5583.

Research output: Contribution to journalReview article

Open Access
3 Scopus citations

Obtaining Protein Association Energy Landscape for Integral Membrane Proteins

Rajagopal, N. & Nangia, S., Jan 1 2019, (Accepted/In press) In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

3 Scopus citations

Palmitoylation of Claudin-5 Proteins Influences Their Lipid Domain Affinity and Tight Junction Assembly at the Blood-Brain Barrier Interface

Rajagopal, N., Irudayanathan, F. J. & Nangia, S., Feb 7 2019, In : Journal of Physical Chemistry B. 123, 5, p. 983-993 11 p.

Research output: Contribution to journalArticle

7 Scopus citations

The ghrelin O-acyltransferase structure reveals a catalytic channel for transmembrane hormone acylation

Campaña, M. B., Irudayanathan, F. J., Davis, T. R., McGovern-Gooch, K. R., Loftus, R., Ashkar, M., Escoffery, N., Navarro, M., Sieburg, M. A., Nangia, S. & Hougland, J. L., Sep 27 2019, In : Journal of Biological Chemistry. 294, 39, p. 14166-14174 9 p.

Research output: Contribution to journalArticle

3 Scopus citations

The Influence of Water on Choline-Based Ionic Liquids

Tanner, E. E. L., Piston, K. M., Ma, H., Ibsen, K. N., Nangia, S. & Mitragotri, S., Jul 8 2019, In : ACS Biomaterials Science and Engineering. 5, 7, p. 3645-3653 9 p.

Research output: Contribution to journalArticle

7 Scopus citations
2018
4 Scopus citations

Dynamics of OmpF Trimer Formation in the Bacterial Outer Membrane of Escherichia coli

Ma, H., Khan, A. & Nangia, S., May 15 2018, In : Langmuir. 34, 19, p. 5623-5634 12 p.

Research output: Contribution to journalArticle

8 Scopus citations

Mechanism of Antibacterial Activity of Choline-Based Ionic Liquids (CAGE)

Ibsen, K. N., Ma, H., Banerjee, A., Tanner, E. E. L., Nangia, S. & Mitragotri, S., Jul 9 2018, In : ACS Biomaterials Science and Engineering. 4, 7, p. 2370-2379 10 p.

Research output: Contribution to journalArticle

19 Scopus citations

Self-Assembly Simulations of Classic Claudins-insights into the Pore Structure, Selectivity and Higher Order Complexes

Irudayanathan, F. J., Wang, X., Wang, N., Willsey, S. R., Seddon, I. A. & Nangia, S., Apr 24 2018, (Accepted/In press) In : Journal of Physical Chemistry B.

Research output: Contribution to journalArticle

12 Scopus citations
2017

Architecture of the paracellular channels formed by claudins of the blood–brain barrier tight junctions

Irudayanathan, F. J., Wang, N., Wang, X. & Nangia, S., Jan 1 2017, In : Annals of the New York Academy of Sciences. 1405, 1, p. 131-146 16 p.

Research output: Contribution to journalArticle

21 Scopus citations

Modeling Diversity in Structures of Bacterial Outer Membrane Lipids

Ma, H., Cummins, D. D., Edelstein, N. B., Gomez, J., Khan, A., Llewellyn, M. D., Picudella, T., Willsey, S. R. & Nangia, S., Feb 14 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 811-824 14 p.

Research output: Contribution to journalArticle

13 Scopus citations
2016

Combinatorial approaches to evaluate nanodiamond uptake and induced cellular fate

Eldawud, R., Reitzig, M., Opitz, J., Rojansakul, Y., Jiang, W., Nangia, S. & Dinu, C. Z., Jan 28 2016, In : Nanotechnology. 27, 8, 085107.

Research output: Contribution to journalArticle

9 Scopus citations

Drug-Specific Design of Telodendrimer Architecture for Effective Doxorubicin Encapsulation

Jiang, W., Wang, X., Guo, D., Luo, J. & Nangia, S., Sep 15 2016, In : Journal of Physical Chemistry B. 120, 36, p. 9766-9777 12 p.

Research output: Contribution to journalArticle

8 Scopus citations

Molecular Architecture of the Blood Brain Barrier Tight Junction Proteins-A Synergistic Computational and in Vitro Approach

Irudayanathan, F. J., Trasatti, J. P., Karande, P. & Nangia, S., Jan 14 2016, In : Journal of Physical Chemistry B. 120, 1, p. 77-88 12 p.

Research output: Contribution to journalArticle

24 Scopus citations
2015

Multiscale approach to investigate self-assembly of telodendrimer based nanocarriers for anticancer drug delivery

Jiang, W., Luo, J. & Nangia, S., Apr 14 2015, In : Langmuir. 31, 14, p. 4270-4280 11 p.

Research output: Contribution to journalArticle

23 Scopus citations

Signaling factor interactions with polysaccharide aggregates of bacterial biofilms

Desalvo, S. C., Liu, Y., Choudhary, G. S., Ren, D., Nangia, S. & Sureshkumar, R., Feb 17 2015, In : Langmuir. 31, 6, p. 1958-1966 9 p.

Research output: Contribution to journalArticle

4 Scopus citations

Simulating Gram-Negative Bacterial Outer Membrane: A Coarse Grain Model

Ma, H., Irudayanathan, F. J., Jiang, W. & Nangia, S., Nov 19 2015, In : Journal of Physical Chemistry B. 119, 46, p. 14668-14682 15 p.

Research output: Contribution to journalArticle

37 Scopus citations
2014

A structure-property relationship study of the well-defined telodendrimers to improve hemocompatibility of nanocarriers for anticancer drug delivery

Shi, C., Yuan, D., Nangia, S., Xu, G., Lam, K. S. & Luo, J., Jun 17 2014, In : Langmuir. 30, 23, p. 6878-6888 11 p.

Research output: Contribution to journalArticle

10 Scopus citations

Optical signature of formation of protein corona in the firefly luciferase-CdSe quantum dot complex

Elward, J. M., Irudayanathan, F. J., Nangia, S. & Chakraborty, A., Dec 9 2014, In : Journal of Chemical Theory and Computation. 10, 12, p. 5224-5228 5 p.

Research output: Contribution to journalArticle

10 Scopus citations
2013

Probing mechanisms of bacterial infection through molecular dynamics simulations

Desalvo, S. C., Liu, Y., Nangia, S. & Sureshkumar, R., Nov 8 2013, Proceedings - 39th Annual Northeast Bioengineering Conference, NEBEC 2013. p. 41-42 2 p. 6574347. (Proceedings of the IEEE Annual Northeast Bioengineering Conference, NEBEC).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2012

Effects of nanoparticle charge and shape anisotropy on translocation through cell membranes

Nangia, S. & Sureshkumar, R., Dec 21 2012, In : Langmuir. 28, 51, p. 17666-17671 6 p.

Research output: Contribution to journalArticle

112 Scopus citations
2010

Role of intrasurface hydrogen bonding on silica dissolution

Nangia, S. & Garrison, B. J., Feb 11 2010, In : Journal of Physical Chemistry C. 114, 5, p. 2267-2272 6 p.

Research output: Contribution to journalArticle

9 Scopus citations

Theoretical advances in the dissolution studies of mineral-water interfaces

Nangia, S. & Garrison, B. J., Jun 7 2010, In : Theoretical Chemistry Accounts. 127, 4, p. 271-284 14 p.

Research output: Contribution to journalArticle

11 Scopus citations
2009

Ab initio investigation of dissolution mechanisms in aluminosilicate minerals

Morrow, C. P., Nangia, S. & Garrison, B. J., Feb 19 2009, In : Journal of Physical Chemistry A. 113, 7, p. 1343-1352 10 p.

Research output: Contribution to journalArticle

36 Scopus citations

Ab initio study of dissolution and precipitation reactions from the edge, kink, and terrace sites of quartz as a function of pH

Nangia, S. & Garrison, B. J., Jan 1 2009, In : Molecular Physics. 107, 8-12, p. 831-843 13 p.

Research output: Contribution to journalArticle

25 Scopus citations

Advanced Monte Carlo approach to study evolution of quartz surface during the dissolution process

Nangia, S. & Garrison, B. J., Jul 15 2009, In : Journal of the American Chemical Society. 131, 27, p. 9538-9546 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
2008

Reaction rates and dissolution mechanisms of quartz as a function of pH

Nangia, S. & Garrison, B. J., Mar 13 2008, In : Journal of Physical Chemistry A. 112, 10, p. 2027-2033 7 p.

Research output: Contribution to journalArticle

72 Scopus citations
2007

Study of a family of 40 hydroxylated β-cristobalite surfaces using empirical potential energy functions

Nangia, S., Washton, N. M., Mueller, K. T., Kubicki, J. D. & Garrison, B. J., Apr 5 2007, In : Journal of Physical Chemistry C. 111, 13, p. 5169-5177 9 p.

Research output: Contribution to journalArticle

26 Scopus citations
2006

A new form of MgTa 2O 6 obtained by the molten salt method

Ganguli, A. K., Nangia, S., Thirumal, M. & Gai, P. L., Jan 1 2006, In : Journal of Chemical Sciences. 118, 1, p. 37-42 6 p.

Research output: Contribution to journalArticle

6 Scopus citations
55 Scopus citations

Non-born-oppenheimer molecular dynamics

Jasper, A. W., Nangia, S., Zhu, C. & Truhlar, D. G., Feb 1 2006, In : Accounts of Chemical Research. 39, 2, p. 101-108 8 p.

Research output: Contribution to journalArticle

137 Scopus citations
2005
13 Scopus citations
2004

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Nangia, S., Jasper, A. W., Miller, T. F. & Truhlar, D. G., Feb 22 2004, In : Journal of Chemical Physics. 120, 8, p. 3586-3597 12 p.

Research output: Contribution to journalArticle

46 Scopus citations

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-born-oppenheimer trajectories

Zhu, C., Nangia, S., Jasper, A. W. & Truhlar, D. G., Oct 22 2004, In : Journal of Chemical Physics. 121, 16, p. 7658-7670 13 p.

Research output: Contribution to journalArticle

185 Scopus citations

Introductory lecture: Nonadiabatic effects in chemical dynamics

Jasper, A. W., Zhu, C., Nangia, S. & Truhlar, D. G., Oct 27 2004, In : Faraday Discussions. 127, p. 1-22 22 p.

Research output: Contribution to journalArticle

142 Scopus citations
2002

A new form of MgTa 2O 6 obtained by the molten salt method

Nangia, S., Thirumal, M., Ganguli, A. K. & Gai, P., Nov 20 2002, In : Microscopy and Microanalysis. 8, SUPPL. 2, p. 1414-1415 2 p.

Research output: Contribution to journalArticle