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Reactions in complex biologically relevant systems: challenges for computational approaches.. Future Generation Comp. Syst., 21 (8): 1285-1297 (2005)Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations., , and . Journal of Chemical Information and Modeling, 57 (1): 102-103 (2017)Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer., and . Journal of Computational Chemistry, 27 (15): 1843-1857 (2006)Toward force fields for atomistic simulations of iridium-containing complexes., , , and . Journal of Computational Chemistry, 35 (1): 18-29 (2014)A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field., , , and . Journal of Computational Chemistry, 35 (21): 1577-1591 (2014)Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO., and . Journal of Chemical Information and Modeling, 50 (3): 349-357 (2010)Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence., , and . Journal of Computational Chemistry, 33 (20): 1673-1688 (2012)A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations., , and . Journal of Chemical Information and Modeling, 56 (8): 1479-1489 (2016)Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations., , , , , and . Journal of Computational Chemistry, 36 (5): 285-302 (2015)Deriving Static Atomic Multipoles from the Electrostatic Potential., , , , , and . Journal of Chemical Information and Modeling, 53 (12): 3410-3417 (2013)