Multiscale modelling of nanomorphology of large macro- and biomolecules in complex solutions to study biologically important energy harvesting systems
EMSL Project ID
50476
Abstract
In this proposal, we aim a systematic computational investigation of the nanomorphology of organic macromolecules and biomolecules in a complex environment to model biologically important energy harvesting systems. In particular, we will study the hydrolysis of adenosine triphosphate (ATP) in different environments. In this process, the chemical energy released from high-energy phosphoanhydride bonds is used to perform different types of cellular works. Despite the increased attention in the research community to this problem, still, there is no clarity how the energy transfer takes place and in which form the energy is used to perform work by the protein system. To accomplish this goal, the efficient computational chemistry tool based on the statistical-mechanical theory of molecular liquid will be developed. This software can be used further as a separate tool and in combination with other computational chemistry methods to study complex macromolecular and biological systems and processes, such as donor-acceptor coupling in hybrid and organic bulk heterojunctions for solar light harvesting, protein-ligand binding, drug delivery, modeling free energy profiles of complex biological reactions, etc. Our approach has a strong advantage over simulation technics typically used for similar tasks because it allows one avoiding computationally expensive simulations needed to properly explore configurational space. This results in 5-10 times reduction of the computational time needed to model the system. The advantage of spending less time per sample will be used to check a large number of situations and conditions (~100-150). Also, to ensure the accuracy of our results we will perform a number of complementary MD simulations for verification (AMBER and LAMMPS). Subsequently, the calculated distributions will be studied by QC (ADF and GAMESS - molecular systems, VASP -periodical systems) which is the only way to get information about chemistry and charge transfer important to release bioenergy.
Project Details
Project type
Exploratory Research
Start Date
2019-07-23
End Date
2020-06-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members