Molecular modeling of nanoscale and sub-nanoscale processes relevant to subcellular, intercellular and extracellular strategic science areas electronic structure methods in NWChem
EMSL Project ID
50169
Abstract
We propose to use the array of quantum mechanical methods and integrated modeling framework in NWChem to elucidate the molecular scale (nanoscale and sub-nanoscale) processes like structure, bonding, chemistry, mechanisms and spectroscopic signatures relevant to: (1) characterization of soil complexes (2) photo-degradation of soil organics and impact of the redox state of iron on reaction mechanisms that convert dissolved organic matter (DOM) to carbon dioxide, (3) characterization of interactions between bio/mineral complexes and solvated metal ions using spectroscopic signatures based on molecular interaction between soil organic matter and mineral surfaces and ions, (4) hydro-biogeochemical mechanisms regulating carbon an nutrient (N, S, P, Fe) cycling, (5) modeling of enzymatic reactions in proteins, (6) identification of specific microbial interactions through characteristic vibrational and electronic signatures of biomolecules and mechanisms cells use for communication and regulation across multiple scales of time and space relevant to the Chemical Nanoscope BER funded project at EMSL (https://www.pnnl.gov/biology/microbiology/nanoscope.stm).
Project Details
Start Date
2018-05-07
End Date
2018-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Peng B., and K. Kowalski. 2018. "Green's function coupled-cluster approach: simulating spectral functions for molecular systems." Journal of Chemical Theory and Computation 14, no. 8:4335-4352. PNNL-SA-133559. doi:10.1021/acs.jctc.8b00313