TY - CHAP A1 - Fackeldey, Konstantin A1 - Bujotzek, Alexander A1 - Weber, Marcus T1 - A meshless discretization method for Markov state models applied to explicit water peptide folding simulations T2 - Meshfree Methods for Partial Differential Equations VI Y1 - 2012 VL - 89 SP - 141 EP - 154 PB - Springer ER - TY - CHAP A1 - Fackeldey, Konstantin A1 - Bujotzek, Alexander T1 - Local Quantum-Like Updates in Classical Molecular Simulation Realized Within an Uncoupling-Coupling Approach T2 - Progress in Industrial Mathematics at ECMI 2012 N2 - In this article a method to improve the precision of the classical molecular dynamics force field by solving an approximation problem with scattered quantum mechanical data is presented. This novel technique is based on two steps. In the first step a partition of unity scheme is used for partitioning the state space by meshfree basis functions. As a consequence the potential can be localized for each basis function. In a second step, for one state in each meshfree basis function, the precise QM-based charges are computed. These local QM-based charges are then used, to optimize the local potential function. The performance of this method is shown for the alanine tripeptide. Y1 - 2014 U6 - https://doi.org/10.1007/978-3-319-05365-3_42 VL - 19 SP - 309 EP - 313 ER -