- Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy
- The semirigid vibrating rotor target model for quantum polyatomic reaction dynamics
- The investigation of spinorbit effect for the F,,2 P...HD reaction
- Correction of repulsive potential energy surface for photodissociation of H2O in the A~ state
- Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
- 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
- Reactant-product decoupling approach to half-scattering problems: Photodissociation of H2O in three dimensions
- Symmetry and rotational orientation effects in dissociative adsorption of &atomic molecules on metals: H2 and HD on Cu(ll1)
- Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers
- A new quantum method for electrostatic solvation energy of protein and Changge Jib
- FEATURE ARTICLE Development of Accurate Quantum Dynamical Methods for Tetraatomic Reactions
- Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
- New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
- COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application
- March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
- Fully Quantum Mechanical Energy Optimization for ProteinLigand Structure
- Full Quantum Mechanical Study of Binding of HIV-1 Protease Drugs
- Theoretical method for full ab initio calculation of DNARNAligand interaction energy
- First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F + CH4 ! HF + CH3
- Nonadiabatic reactant-product decoupling calculation for the F,,2
- Quantum dynamics studies of adsorption and desorption of hydrogen at a Cu(l11) surface
- Quantum adsorption dynamics of a diatomic molecule on surface: Four-dimensional fixed-site model for H2 on Cu(111)
- Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
- Inverse perturbation via singular value decomposition: Application to correction of potential surface for HCN
- New Method for Direct Linear-Scaling Calculation of Electron Density of Proteins Ye Mei, Da W. Zhang, and J. Z. H. Zhang*,,
- MFCC-Downhill Simplex Method for Molecular Structure Optimization X.H. Chena, and J.Z.H. Zhanga,b
- Quantum Study of Mutational Effect in Binding of Efavirenz to HIV-1 RT
- A new method for direct calculation of total energy of protein Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093, China
