|
551. |
Samanta, A., Chen, M., Yu, T. Q., Tuckerman, M. E., and Weinan, E. Sampling saddle points on a free energy surface. J. Chem. Phys. 140, 164109 (2014)
|
|
|
552. |
Sodt, A. J., Mei, Y., König, G., Tao, P., Steele, R. P., Brooks, B. R., and Shao, Y. Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies. J. Phys. Chem. A. 119, 1511–1523 (2015)
|
|
|
553. |
Duan, L. L., Gao, Y., Ji, C. G., Mei, Y., Zhang, Q. G., Tang, B., and Zhang, J. Z. H. Energetics of protein backbone hydrogen bonds and their local electrostatic environment. Sci. China Chem. 57, 1708 (2014)
|
|
|
554. |
Li, Y., Zhang, J. Z. H., and Mei, Y. Molecular dynamics simulation of protein crystal with polarized protein-specific force field. J. Phys. Chem. B. 118, 12326−12335 (2014)
|
|
|
555. |
Colognesi, D., Powers, A., Celli, M., Xu, M., Bačić, Z., and Ulivi, L. The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation. J. Chem. Phys. 141, 134501 (2014)
|
|
|
556. |
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)
|
|
|
557. |
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)
|
|
|
558. |
Xiao, X., Kallenbach, N., and Zhang, Y. Peptide conformation analysis using an integrated Bayesian approach. J. Chem. Theory Comput. 10, 4152-4159 (2014)
|
|
|
559. |
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)
|
|
|
560. |
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)
|
|
|
561. |
Ji, C. and Mei, Y. Some practical approaches to treating electrostatic polarization of proteins. Acc. Chem. Res. 47, 2795-2803 (2014)
|
|
|
562. |
Sirin, G. S. and Zhang, Y. How is acetylcholinesterase phosphonylated by soman? An ab initio QM/MM molecular dynamics study. J. Phys. Chem. A. 118, 9132-9139 (2014)
|
|
|
563. |
He, X., Zhu, T., Wang, X., Liu, J., and Zhang, J. Z. H. Fragment quantum mechanical calculation of proteins and its applications. Acc. Chem. Res. 47, 2748-2757 (2014)
|
|
|
564. |
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)
|
|
|
565. |
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)
|
|
|
566. |
Duan, L. L., Mei, Y., Zhang, Q. G., Tang, B., and Zhang, J. Z. H. Protein's native structure is dynamically stabilized by electronic polarization. J. Theor. Comput. Chem. 13, 1440005 (2014)
|
|
|
567. |
Ji, C. G., Mei, Y., & John Z. H. Zhang (2014, August). Protein structure and dynamics-polarization in MD simulation. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 248). 1155 16TH ST, NW, WASHINGTON, DC 20036 USA: AMER CHEMICAL SOC.
|
|
|
568. |
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)
|
|
|
569. |
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)
|
|
|
570. |
Jia, X., Zeng, J., Zhang, J. Z. H., and Mei, Y. Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis. J. Comput. Chem. 35, 737–747 (2014)
|
|
|
571. |
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)
|
|
|
572. |
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)
|
|
|
573. |
Jia, X., Wang, X., Liu, J., Zhang, J. Z. H., Mei, Y., and He, X. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins. J. Chem. Phys. 139, 214104 (2013)
|
|
|
574. |
Song, J., Ji, C., and Zhang, J. Z. H. Unveiling the gating mechanism of ECF transporter RibU. Sci. rep. 3, 3566 (2013)
|
|
