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Wang, X., Zhang, J. Z. H., and He, X. Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase. J. Chem. Phys. 143, 184111 (2015)


Gong, W., Wu, R., and Zhang, Y. Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An ab initio QM/MM molecular dynamics study. J. Comput. Chem. 36, 2228-2235 (2015)


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Mei, Y., Simmonett, A. C., Pickard, F. C., DiStasio, R., Brooks, B. R., and Shao, Y.  Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions. J. Phys. Chem. A. 119, 5865–5882 (2015)


Wang, X., Ji, C., and Zhang, J. Z. H. Glycosylation modulates human CD2-CD58 adhesion via conformational adjustment. J. Phys. Chem. B. 119, 6493–6501 (2015)


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Lei, J., Zhou, Y., Xie, D., and Zhang, Y. Mechanistic insights into a classic wonder drug-aspirin. J. Am. Chem. Soc. 137, 70-73 (2015)


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Xu, M., Jiménez-Ruiz, M., Johnson, M. R., Rols, S., Ye, S., Carravetta, M., Denning, M. S., Lei, X., Bačić, Z., and Horsewill, A. J. Confirming a predicted selection rule in inelastic neutron scattering spectroscopy: The quantum translator-rotator H2 entrapped inside C60. Phys. Rev. Lett. 113, 123001 (2014)


Zhou, N., Lu, Z., Wu, Q., and Zhang, Y. Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis. J. Chem. Phys. 140, 214117 (2014)


Xiao, X., Kallenbach, N., and Zhang, Y. Peptide conformation analysis using an integrated Bayesian approach. J. Chem. Theory Comput. 10, 4152-4159 (2014)


Liu, J., He, X., and Zhang, J. Z. H. Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine. J. Mol. Model. 20, 2451 (2014)


Zhu, T., Zhang, J. Z. H., and He, X. Correction of erroneously packed protein’s side chains in the NMR structure based on ab initio chemical shift calculations. Phys. Chem. Chem. Phys. 16, 18163-18169 (2014)


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Mou, L., Jia, X., Gao, Y., Li, Y., Zhang, J. Z. H., and Mei, Y. Folding simulation of Trp-cage utilizing a new AMBER compatible force field with coupled main chain torsions. J. Theor. Comput. Chem. 13, 1450026 (2014)


Wang, X., Li, Y., He, X., Chen, S., and Zhang, J. Z. H. Effect of strong electric field on the conformational integrity of insulin. J. Phys. Chem. A. 117, 6015−6023 (2014)


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Lin, B., Gao, Y., Li, Y., Zhang, J. Z. H., and Mei, Y. Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin. J. Mol. Model. 20, 2189 (2014)


Duan, L. L., Zhu, T., Zhang, Q. G., Tang, B., Zhang, J. Z. H. Electronic polarization stabilizes tertiary structure prediction of HP-36. J. Mol. Model. 20, 2195 (2014)


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Marsalek, O., Chen, P., Dupuis, R., Benoit, M., Méheut, M., Bačić, Z., and Tuckerman​, M. E. Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics. J. Chem. Theory Comput. 10, 1440–1453​ (2014)


Xiao, X., Zhu, T., Ji, C. G., and Zhang, J. Z. H. Development of an effective polarizable bond method for biomolecular simulation. J. Phys. Chem. B. 117, 14885-93 (2013)


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Song, J., Ji, C., and Zhang, J. Z. H. Unveiling the gating mechanism of ECF transporter RibU. Sci. rep. 3, 3566 (2013)