title: Altruistic Metadynamics: Multisystem Biased Simulation.
abstract: We present a new simple extension of multiple walker metadynamics which makes it possible to simulate simultaneously multiple different molecular systems and to predict their free energy surfaces, named Altruistic metadynamics. Similarly to basic metadynamics, it uses a bias potential in the form of hills summed over the simulation. Each system adds a big hill to its "own" bias potential and smaller hills to bias potentials of other systems, hence, each system enhances sampling of other systems. This makes it possible to achieve either faster reaching of the stationary point or higher accuracy of the calculated free energy surfaces. This should be efficient in modeling of series of chemically similar systems, for example, in computational drug screening by metadynamics. The method was tested on model energy surfaces, alanine dipeptide modeled in different force fields and monosaccharides of D-hexopyranose series.
authors: Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague , Technická 3, Prague 6, 166 28, Czech Republic.
authors: Petr
authors: P
authors: Hošek
authors: Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague , Technická 3, Prague 6, 166 28, Czech Republic.
authors: Daniela
authors: D
authors: Toulcová
authors: Heptares Therapeutics Ltd., BioPark, Broadwater Road, Welwyn Garden City AL7 3AX, United Kingdom.
authors: Andrea
authors: A
authors: Bortolato
authors: Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague , Technická 3, Prague 6, 166 28, Czech Republic.
authors: Vojtěch
authors: V
authors: Spiwok
mesh_terms: D056004:Molecular Dynamics Simulation