GIUV2013-011
The research group was founded by Prof. Estanislao Silla in the Department of Physical Chemistry of the University of Valencia at the beginning of the 90's. The scientific work of the group has been always focused on the theoretical description of chemical processes in condensed phases: solutions and biological environments. The group is currently leaded by Iñaki Tuñón. The work of the group includes both methodological development and applications. Among the most prominent methodological contributions of our group we find the GEPOL program (a program to calculate molecular surfaces and volumes and that is currently used in many implementations of continuum models) and contributions to the improvement of QM/MM hybrid descriptions of enzymatic processes. Applications range from solubility to chemical reactivity and also computer-aided rational design of new biological catalysts and inhibitors.
- Estudio teorico de reactividad quimica en disolucion y medios biologicos, simulacion de catalisis enzimatica, desarrollo de metodos qm/mm
- Simulation of chemical processes in biological environments.Study by computational tools of chemical reactions in enzymes and aqueous solution by means of QM/MM Molecular Dynamica.
| Name | Nature of participation | Entity | Description |
|---|---|---|---|
| IGNACIO NILO TUÑON GARCIA DE VICUÑA | Director | Universitat de València | |
| Research team | |||
| JOSE JAVIER RUIZ PERNIA | Member | Universitat de València | |
| LOURDES GRACIA EDO | Member | Universitat de València | |
| KIRILS ZINOVJEVS | Member | Universitat de València | |
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- Physical Chemistry
- QM/MM
- MOLECULAR DYNAMICS
- TRANSITION STATE
- ENZYMATIC REACTIONS
