Lee G. Pedersen - researchr alias

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Viewing Publication 1 - 11 from 11

2012

HPAM: Hirshfeld partitioned atomic multipolesDennis M. Elking, Lalith E. Perera, Lee G. Pedersen. cphysics, 183(2):390-397, 2012. [doi]

2011

A finite field method for calculating molecular polarizability tensors for arbitrary multipole rankDennis M. Elking, Lalith E. Perera, Robert E. Duke, Thomas A. Darden, Lee G. Pedersen. jcc, 32(15):3283-3295, 2011. [doi]

2010

Atomic forces for geometry-dependent point multipole and Gaussian multipole modelsDennis M. Elking, Lalith E. Perera, Robert E. Duke, Thomas A. Darden, Lee G. Pedersen. jcc, 31(15):2702-2713, 2010. [doi]

2009

Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 ComplexSangwook Wu, Vasu Chandrasekaran, Lee G. Pedersen. iccS 2009: 221-228 [doi]

2002

Predicted solution structure of zymogen human coagulation FVIILalith E. Perera, Thomas A. Darden, Lee G. Pedersen. jcc, 23(1):35-47, 2002. [doi]

2001

Gene selection for sample classification based on gene expression data: study of sensitivity to choice of parameters of the GA/KNN methodLeping Li, Clarice R. Weinberg, Thomas A. Darden, Lee G. Pedersen. bioinformatics, 17(12):1131-1142, 2001.

2000

Quantum mechanical calculations on phosphate hydrolysis reactionsJose M. Mercero, Paul Barrett, Cheuk W. Lam, Joseph E. Fowler, Jesus M. Ugalde, Lee G. Pedersen. jcc, 21(1):43-51, 2000. [doi]

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 ligandsGilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield. jcc, 21(12):1011-1039, 2000. [doi]

1997

Particle-Mesh Based Methods for Fast Ewald Summation in Molecular Dynamics SimulationsThomas A. Darden, Lee G. Pedersen, Abdulnour Toukmaji, Michael Crowley, Thomas Cheatham. ppsc 1997:

1994

Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound ZincDarrin M. York, Lee J. Bartolotti, Thomas A. Darden, Lee G. Pedersen, M. W. Anderson. jcc, 15(1):61-71, 1994.

1977

Molecular fragment transfer in ab initio calculationsLee G. Pedersen, G. L. Carison. CANDC, 1(2):137-138, 1977. [doi]

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