Customized force field parameters using a hybrid DFT//GFN2-xTB approach
Flare redefines simulation accuracy through quantum mechanics and tailored force fields
21 Aug 2023Flare™ unveils a revolutionary hybrid approach that redefines precision in molecular dynamics. This breakthrough combines Density Functional Theory (DFT) and extended semiempirical tight-binding model (GFN2-xTB) to tailor force field parameters for ligands, enabling accurate thermodynamic calculations for small molecules. By infusing custom parameters and enhancing phase space sampling, Flare transforms accuracy in molecular simulations.
Molecular dynamics and free energy perturbation require robust force fields. Flare leverages Open Force Field (OpenFF) but exceeds its capabilities. By combining DFT and GFN2-xTB, Flare offers an efficient path to accurate parameters. This hybrid approach accelerates calculations and produces reliable torsional energy profiles, critical for understanding molecular behavior.
Incorporating a B3LYP-D3BJ/DZVP calculation further enriches accuracy without significant overhead. This streamlined hybrid approach replaces the need for exhaustive quantum mechanical scans, simplifying complex tasks and providing precise results. Flare empowers researchers to explore new molecules with unparalleled accuracy.
This innovative method holds promise in enhancing the capacity of new molecules to comprehensively explore their conformational space, thereby enhancing the accuracy of molecular dynamics and free energy perturbation experiments.