Pappu Lab Software
- ABSINTH: A simulation engine based on a novel home-grown implicit solvation model will be made available to the general biomolecular simulation community in the near future. The anticipated release date is late Fall 2008. ABSINTH which features a new approach to continuum solvation, was developed primarily by Andreas Vitalis , a Molecular Biophysics graduate student in the Pappu Lab. ABSINTH, which stands for self Assembly of Biomolecules Simulated using Implicit and Novel Tunable Hamiltonians, incorporates advanced torsional space Monte Carlo simulations and hybrid approaches that combine Monte Carlo simulations with torsional space molecular dynamics for sampling conformational space. This engine is designed primarily for answering questions regarding conformational and binding equilibria of intrinsically disordered polypeptides. However, we anticipate a wider usage as it is more rigorously tested and accepted as a bona fide engine in the biomolecular simulation community. Details of the algorithms that underlie ABSINTH will be forthcoming in the very near future. Please stay tuned!