Replica Exchange Molecular

Brief description of the project:
1. Incorporating RDC (Residual Dipolar Coupling) constraints into UNRES: This step involves integrating experimental data to enhance the accuracy of the UNRES coarse-grained force field in predicting protein structures and dynamics.
2. Incorporating PRE (Paramagnetic Resonance Enhancement) constraints: The integration of PRE constraints will improve the precision of long-range distance information, further refining the accuracy of structural models.
3. Transferring code optimization from the Fortran 77 version of UNRES to the modular 4.0 version written in OOP Fortran 2008: The transition from Fortran 77 to an object-oriented Fortran 2008 version is aimed at improving the modularity, scalability, and maintainability of the code. This process also involves performance tuning and extensive testing to ensure optimal operation.
4. The research will involve extensive use of molecular dynamics (MD) packages such as AMBER, GROMACS, and MARTINI 3: These MD packages are critical for simulating large-scale molecular systems and conducting long simulations. They enable the exploration of dynamic properties and interactions of biomolecular structures. The use of high-performance computing resources will further facilitate efficient simulations, ensuring high precision and accuracy in the resulting data.