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Particle-Mesh Based Methods for Fast Ewald Summation in Molecular Dynamics Simulations., , , , and . PPSC, SIAM, (1997)Quantum mechanical calculations on phosphate hydrolysis reactions., , , , , and . J. Comput. Chem., 21 (1): 43-51 (2000)A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank., , , , and . J. Comput. Chem., 32 (15): 3283-3295 (2011)Predicted solution structure of zymogen human coagulation FVII., , and . J. Comput. Chem., 23 (1): 35-47 (2002)Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands., , , , and . J. Comput. Chem., 21 (12): 1011-1039 (2000)Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 Complex., , and . ICCS (2), volume 5545 of Lecture Notes in Computer Science, page 221-228. Springer, (2009)Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc., , , , and . J. Comput. Chem., 15 (1): 61-71 (1994)Molecular fragment transfer in ab initio calculations., and . Comput. Chem., 1 (2): 137-138 (1977)HPAM: Hirshfeld partitioned atomic multipoles., , and . Comput. Phys. Commun., 183 (2): 390-397 (2012)Atomic forces for geometry-dependent point multipole and Gaussian multipole models., , , , and . J. Comput. Chem., 31 (15): 2702-2713 (2010)