molecular biophysics

Peer-Reviewed Publications
Google Scholar statistics  (h-index: 14; total citations: 837)

22.     2016. C. Neale, R. Pomès, "Sampling errors in free energy simulations of small molecules in lipid bilayers", BBA Biomembranes, 1858(10):2539-2548. (Read)

21.     2016. C. Neale, R. Pomès, A.E. García, "Peptide bond isomerization in high-temperature simulations", J. Chem. Theory Comput., 12(4):1989-1999. (Read)

20.     2015. C. Neale, H.D. Herce, R. Pomès, A.E. García, "Can specific protein-lipid interactions stabilize an active state of the beta 2 adrenergic receptor?", Biophys. J., 109(8), 1652-1662. (Read)

19.     2015. C. Neale, K. Huang, A.E. García, S. Tristram-Nagle, "Penetration of HIV-1 Tat47-57 into PC/PE bilayers assessed by MD simulation and X-ray scattering", Membranes, 5(3), 473-494. (Read)

18.     2015. C. Neale, N. Chakrabarti, P. Pomorski, E.F. Pai, R. Pomès, "Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA", PLoS Comput. Biol., 11(7):e1004303. Selected for cover. (Read)

17.     2014. C. Neale, J.C.Y. Hsu, C.M. Yip, R. Pomès, "Indolicidin binding induces thinning of a lipid bilayer", Biophys. J., 106(8):L29-L31. Selected for cover; selected for Best of 2014 issue. (Read)

16.     2013. C. Neale, C. Madill, S. Rauscher, R. Pomès, "Accelerating convergence in molecular dynamics simulations of solutes in lipid membranes by conducting a random walk along the bilayer normal", J. Chem. Theory Comput., 9(8):3686-3703. (Read)

15.     2013. C. Neale, H. Ghanei, J. Holyoake, R.E. Bishop, G.G. Privé, R. Pomès, "Detergent-mediated protein aggregation", Chem. Phys. Lipids, 169:72-84. (Read)

14.     2013. M. Krzeminski, J.A. Marsh, C. Neale, W-Y. Choy, J.D. Forman-Kay, "Characterization of disordered proteins with ENSEMBLE", Bioinformatics, 29(3):398-399. (Read)

13.     2012. L. Huynh, C. Neale, R. Pomès, C. Allen, "Computational approaches to the rational design of nanoemulsions, polymeric micelles, and dendrimers for drug delivery", Nanomed.-Nanotechnol., 8(1):20-36. (Read)

12.     2011. C. Neale, W.F.D. Bennett, D.P. Tieleman, R. Pomès, "Statistical convergence of equilibrium properties in simulations of molecular solutes embedded in lipid bilayers", J. Chem. Theory Comput., 7(12):4175-4188. (Read)

11.     2010. L. Huynh, C. Neale, R. Pomès, C. Allen, "Systematic design of unimolecular star copolymer micelles using molecular dynamics simulations", Soft Matter, 6:5491-5501. (Read)

10.     2010. J.A. Cuesta-Seijo, C. Neale, M.A. Khan, J. Moktar, C.D. Tran, R.E. Bishop, R. Pomès, G.G. Privé, "PagP crystallized from SDS/cosolvent reveals the route for phospholipid access to the hydrocarbon ruler", Structure, 18(9):1210-1219. (Read)

9.       2010. N. Chakrabarti, C. Neale, J. Payandeh, E.F. Pai, R. Pomès, "An iris-like mechanism of pore dilation in the CorA magnesium transport system", Biophys. J., 98(5):784-792. (Read)

8.       2009. S. Rauscher, C. Neale, R. Pomès, "Simulated tempering distributed replica sampling, virtual replica exchange, and other generalized-ensemble methods for conformational sampling", J. Chem. Theory Comput., 5(10):2640-2662. (Read)

7.       2009. M.S. Al-Abdul-Wahid, C. Neale, R. Pomès, R.S, Prosser, "A solution NMR approach to the measurement of amphiphile immersion depth and orientation in membrane model systems", J. Am. Chem. Soc., 131:6452-6459. (Read)

6.       2008. C. Neale, T. Rodinger, R. Pomès, "Equilibrium exchange enhances the convergence rate of umbrella sampling", Chem. Phys. Lett., 460:375-381. (Read)

5.       2007. M.A. Khan, C. Neale, C. Michaux, R. Pomès, G.G. Privé, R.W. Woody, R.E. Bishop, "Gauging a hydrocarbon ruler by an intrinsic exciton probe", Biochemistry, 46:4565-4579. (Read)

4.       2007. J.A. Marsh*, C. Neale*, F.E. Jack, W-Y. Choy, A.Y. Lee, K.A. Crowhurst, J.D. Forman-Kay, "Improved structural characterizations of the drkN SH3 domain unfolded state suggest a compact ensemble with native-like and non-native structure", J. Mol. Biol., 367:1494-1510. *These authors contributed equally to this work. (Read)

3.       2006. M. Tollinger, C. Neale, L.E. Kay, J.D. Forman-Kay, "Characterization of the hydrodynamic properties of the folding transition state of an SH3 domain by magnetization transfer NMR spectroscopy", Biochemistry, 45:6434-6445. (Read)

2.       2005. L.X. Wu, J. La Rose, L. Chen, C. Neale, T. Mak, K. Okkenhaug, R. Wange, R. Rottapel, "CD28 regulates the translation of Bcl-xL via the phosphatidylinositol 3-kinase/mammalian target of rapamycin pathway", J. Immunol., 174:180-194. (Read)

1.       2002. R. Rottapel, S. Ilangumaran, C. Neale, J. La Rose, J.M-Y. Ho, M.H-H. Nguyen, D. Barber, P. Dubreuil, P. de Sepulveda, "The tumor suppressor activity of SOCS-1", Oncogene, 21:4351-4362. (Read)

Non Peer-Reviewed Publication

2007. C. Neale, R. Pomès, "Combination rules for united-atom lipids and OPLSAA proteins". (Read

Ph.D. Thesis

2012. C. Neale. "Quantifying and Enhancing the Statistical Convergence of Equilibrium and Non-equilibrium Properties in Molecular Simulations of Proteins, Peptides, and Amino Acid Side Chain Analogs Embedded in Lipid Bilayers". (Read)