Publications by Year: 2012

H. Shen, Xia, Z., Li, G., and Ren, P., “A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics,” in Annual Reports in Computational Chemistry, vol. 8, Elsevier, 2012, pp. 129–148.
Z. Xia, Clark, P., Huynh, T., Loher, P., Zhao, Y., Chen, H. - W., Ren, P., Rigoutsos, I., and Zhou, R., “ERRATUM: Molecular dynamics simulations of Ago silencing complexes reveal a large repertoire of admissible'seed-less' targets,” Scientific reports, vol. 2, 2012.
M. J. Schnieders, Kaoud, T. S., Yan, C., Dalby, K. N., and Ren, P., “Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases,” Current pharmaceutical design, vol. 18, pp. 1173–1185, 2012.
M. J. Schnieders, Baltrusaitis, J., Shi, Y., Chattree, G., Zheng, L., Yang, W., and Ren, P., “The structure, thermodynamics, and solubility of organic crystals from simulation with a polarizable force field,” Journal of chemical theory and computation, vol. 8, pp. 1721–1736, 2012.
J. C. Wu, Chattree, G., and Ren, P., “Automation of AMOEBA polarizable force field parameterization for small molecules,” Theoretical chemistry accounts, vol. 131, pp. 1138, 2012.
Y. Shi, Zhu, C. Z., Martin, S. F., and Ren, P., “Probing the effect of conformational constraint on phosphorylated ligand binding to an SH2 domain using polarizable force field simulations,” The Journal of Physical Chemistry B, vol. 116, pp. 1716–1727, 2012.
A. Marjolin, Gourlaouen, C., Clavaguéra, C., Ren, P. Y., Wu, J. C., Gresh, N., Dognon, J. - P., and Piquemal, J. - P., “Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies,” Theoretical Chemistry Accounts, vol. 131, pp. 1198, 2012.
T. S. Kaoud, Yan, C., Mitra, S., Tseng, C. - C., Jose, J., Taliaferro, J. M., Tuohetahuntila, M., Devkota, A., Sammons, R., Park, J., and others,From in silico discovery to intracellular activity: targeting JNK–protein interactions with small molecules,” ACS medicinal chemistry letters, vol. 3, pp. 721–725, 2012.
J. Zhang, Shi, Y., and Ren, P., “Polarizable force fields for scoring protein–ligand interactions,” Protein-Ligand Interactions, First Edition, pp. 99–120, 2012.
X. Mu, Eckes, K. M., Nguyen, M. M., Suggs, L. J., and Ren, P., “Experimental and computational studies reveal an alternative supramolecular structure for Fmoc-dipeptide self-assembly,” Biomacromolecules, vol. 13, pp. 3562–3571, 2012.
T. S. Kaoud, Park, H., Mitra, S., Yan, C., Tseng, C. - C., Shi, Y., Jose, J., Taliaferro, J. M., Lee, K., Ren, P., and others,Manipulating JNK signaling with (-)-zuonin A,” ACS chemical biology, vol. 7, pp. 1873–1883, 2012.
J. Zhang, Yang, W., Piquemal, J. - P., and Ren, P., “Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential,” Journal of chemical theory and computation, vol. 8, pp. 1314–1324, 2012.
R. Xiong, Cai, X. - M., Wei, J., and Ren, P. - Y., “Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation,” Journal of molecular modeling, vol. 18, pp. 4591–4601, 2012.
P. Ren, Chun, J., Thomas, D. G., Schnieders, M. J., Marucho, M., Zhang, J., and Baker, N. A., “Biomolecular electrostatics and solvation: a computational perspective,” Quarterly reviews of biophysics, vol. 45, pp. 427–491, 2012.