Studying chemical reactions in gas phase using ring polymer molecular dynamics (RPMD) method.
Studying mechanisms of chemical reactions in enzyme using QM/MM method.
Studying electronic structures of molecules using ab initio methods.
Modeling spectra of molecules, such as UV-vis spectra and NMR spectra.
Simulating of the structure and properties of biology systems, including proteins, metalloproteins, and membranes.
Calculating free energy within biology systems, using MM/PBSA, thermodynamic integration, and other enhanced sampling techniques.
Chemical Reaction Dynamics
Research areas
创建: May 10, 2018 | 20:08