Comparison of Accuracy and Convergence Rate between Equilibrium and Nonequilibrium Alchemical Transformations for Calculation of Relative Binding Free Energy
2017-02-06Peng-feiLi,Xiang-yuJia,Mei-tingWang等
登录APP查看全文
杂志排行
CHINESE JOURNAL OF CHEMICAL PHYSICS的其它文章
- Chinese Abstracts (中文摘要)
- Salting-in/Salting-out Mechanism of Carbon Dioxide in Aqueous Electrolyte Solutions
- Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
- The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN: Critically Examined by the High-Resolution Spectra with Resonance States
- Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk
- An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation