| 1 |
Determination of binding affinities of 3-Hydroxy-3-Methylglutaryl Coenzyme A reductase inhibitors from free energy calculation
Sun ZX, Wang XH, Zhang JZH
Chemical Physics Letters, 723, 1, 2019 |
| 2 |
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
Wang EC, Sun HY, Wang JM, Wang Z, Liu H, Zhang JZH, Hou TJ
Chemical Reviews, 119(16), 9478, 2019 |
| 3 |
Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential
Xu MY, Zhu T, Zhang JZH
Journal of Physical Chemistry A, 123(30), 6587, 2019 |
| 4 |
Comparison of the unfolding and oligomerization of human prion protein under acidic and neutral environments by molecular dynamics simulations
Gao Y, Zhu T, Zhang CM, Zhang JZH, Mei Y
Chemical Physics Letters, 706, 594, 2018 |
| 5 |
Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab Initio Molecular Dynamics
Liu JF, Zhang JZH, He X
Journal of Physical Chemistry B, 122(44), 10202, 2018 |
| 6 |
A Coupled Ionization-Conformational Equilibrium Is Required To Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease
Liu JF, Swails J, Zhang JZH, He X, Roitberg AE
Journal of the American Chemical Society, 140(5), 1639, 2018 |
| 7 |
Optimization of convergence criteria for fragmentation methods
Sun ZX, Zhu T, Wang XH, Mei Y, Zhang JZH
Chemical Physics Letters, 687, 163, 2017 |
| 8 |
Computational search for aflatoxin binding proteins
Wang Y, Liu JF, Zhang LJ, He X, Zhang JZH
Chemical Physics Letters, 685, 1, 2017 |
| 9 |
Protonation-dependent base flipping in the catalytic triad of a small RNA
Sun ZX, Wang XH, Zhang JZH
Chemical Physics Letters, 684, 239, 2017 |
| 10 |
Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method
Jin XS, Zhang JZH, He X
Journal of Physical Chemistry A, 121(12), 2503, 2017 |
