Molecular fragment transfer in ab initio calculations. - Lee G. Pedersen; G. L. Carison (Comput. Chem., 1977)

Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc. - Darrin M. York; Lee J. Bartolotti; Thomas A. Darden; Lee G. Pedersen; M. W. Anderson (J. Comput. Chem., 1994)

Particle-Mesh Based Methods for Fast Ewald Summation in Molecular Dynamics Simulations. - Thomas A. Darden; Lee G. Pedersen; Abdulnour Y. Toukmaji; Michael F. Crowley; Thomas E. Cheatham (PP, 1997)

Quantum mechanical calculations on phosphate hydrolysis reactions. - Jose M. Mercero; Paul Barrett; Cheuk W. Lam; Joseph E. Fowler; Jesus M. Ugalde; Lee G. Pedersen (J. Comput. Chem., 2000)

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. - Gilles Tiraboschi; Nohad Gresh; Claude Giessner-Prettre; Lee G. Pedersen; David W. Deerfield (J. Comput. Chem., 2000)

Gene selection for sample classification based on gene expression data: study of sensitivity to choice of parameters of the GA/KNN method. - Leping Li; Clarice R. Weinberg; Thomas A. Darden; Lee G. Pedersen (Bioinform., 2001)

Predicted solution structure of zymogen human coagulation FVII. - Lalith E. Perera; Thomas A. Darden; Lee G. Pedersen (J. Comput. Chem., 2002)

Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 Complex. - Sangwook Wu; Vasu Chandrasekaran; Lee G. Pedersen (ICCS (2), 2009)

Atomic forces for geometry-dependent point multipole and Gaussian multipole models. - Dennis M. Elking; Lalith E. Perera; Robert E. Duke; Thomas A. Darden; Lee G. Pedersen (J. Comput. Chem., 2010)

A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank. - Dennis M. Elking; Lalith E. Perera; Robert E. Duke; Thomas A. Darden; Lee G. Pedersen (J. Comput. Chem., 2011)

HPAM: Hirshfeld partitioned atomic multipoles. - Dennis M. Elking; Lalith E. Perera; Lee G. Pedersen (Comput. Phys. Commun., 2012)