Researchers from the Molecular and Cellular Modeling (MCM) group at HITS are developing the software “Simulation of Diffusional Association” (SDA) 7.
SDA7 can be used to carry out Brownian dynamics simulations of the diffusional association in a continuum aqueous solvent of two solute molecules, e.g. proteins, or of a solute molecule to an inorganic surface. SDA7 can also be used to simulate the diffusion of multiple proteins, in dilute or concentrated solutions, e.g., to study the effects of macromolecular crowding. Recently added features enable modelling of the hydrodynamic and electrostatic interactions in Brownian dynamics simulations of the diffusion of protein molecules in the presence of a surface.
Reinhardt M, Bruce NJ, Kokh DB, Wade RC (2021). Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics, J. Chem. Theory Comput. 17(6):3510-3524
Martinez M, Bruce NJ, Romanowska J, Kokh DB, Ozboyaci M, Yu X, Öztürk MA, Richter S, Wade RC (2015). SDA 7: A modular and parallel implementation of the simulation of diffusional association software, J. Comput. Chem. 36(21):1631-1645
Yu X, Martinez M, Gable AL, Fuller JC, Bruce NJ, Richter S, Wade RC (2015). webSDA: a web server to simulate macromolecular diffusional association, Nucleic Acids Res 43(W1):W220-W224
HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.