Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.
EMSL Project ID
39395
Abstract
A grand challenge research need in geosciences is the predictions of the interaction of geochemical fluids containing solutes with minerals, nanoparticles, and colloids under extreme near surface conditions of temperature (T) and pressure (P). These fluids and solids play an important role in processes such as energy extraction from hydrothermal reservoirs, waste isolation and CO2 sequestration in geologic formations, toxic species transport and ore and soil formation. This program emphasizes 1st principle parameter free simulations of complex chemical processes and the development of new computational tools (with emphasis on oxide materials and reaction dynamics) tailored to treat wide range of conditions experienced in geochemical applications.
Project Details
Project type
Exploratory Research
Start Date
2010-06-28
End Date
2011-07-03
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle
Elsasser BM, S Dohmeier-Fischer, and G Fels. 2012. "Theoretical Investigation of the Enzymatic Phosphoryl Transfer of ?-phosphoglucomutase: Revisiting Both Steps of the Catalytic Cycle." Journal of Molecular Modeling 18(7):3169–3179. doi:10.1007/s00894-011-1344-5
Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes
Elsasser BM, and G Fels. 2010. "Nucleotide Docking: Prediction of Reactant State Complexes for Ribonuclease Enzymes." Journal of Molecular Modeling 17(8):1953-1962. doi:10.1007/s00894-010-0900-8
Atomistic Model for the Polyamide Formation from β-Lactam Catalyzed by Candida antarctica Lipase B
Baum I, BM Elsasser, L Schwab, K Loos, and G Fels. 2011. "Atomistic Model for the Polyamide Formation from ?-Lactam Catalyzed by Candida Antarctica Lipase B ." ACS Catalysis 1(4):323-336. doi:10.1021/cs1000398