Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems T Darden, D York, L Pedersen The Journal of chemical physics 98 (12), 10089-10092, 1993 | 29881 | 1993 |
A smooth particle mesh Ewald method U Essmann, L Perera, ML Berkowitz, T Darden, H Lee, LG Pedersen The Journal of chemical physics 103 (19), 8577-8593, 1995 | 22000 | 1995 |
The effect of long‐range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods DM York, TA Darden, LG Pedersen The Journal of chemical physics 99 (10), 8345-8348, 1993 | 956 | 1993 |
Gene selection for sample classification based on gene expression data: study of sensitivity to choice of parameters of the GA/KNN method L Li, CR Weinberg, TA Darden, LG Pedersen Bioinformatics 17 (12), 1131-1142, 2001 | 854 | 2001 |
New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations T Darden, L Perera, L Li, L Pedersen Structure 7 (3), R55-R60, 1999 | 727 | 1999 |
Structure and function of sulfotransferases M Negishi, LG Pedersen, E Petrotchenko, S Shevtsov, A Gorokhov, ... Archives of biochemistry and biophysics 390 (2), 149-157, 2001 | 424 | 2001 |
Crystal structure of estrogen sulphotransferase. Y Kakuta, LG Pedersen, CW Carter, M Negishi, LC Pedersen Nature structural biology 4 (11), 904-908, 1997 | 342 | 1997 |
Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O K Morokuma, L Pedersen The Journal of Chemical Physics 48 (7), 3275-3282, 1968 | 327 | 1968 |
Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations C Sagui, LG Pedersen, TA Darden The Journal of chemical physics 120 (1), 73-87, 2004 | 269 | 2004 |
Gene assessment and sample classification for gene expression data using a genetic algorithm/k-nearest neighbor method L Li, TA Darden, CR Weingberg, AJ Levine, LG Pedersen Combinatorial chemistry & high throughput screening 4 (8), 727-739, 2001 | 267 | 2001 |
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure JP Piquemal, L Perera, GA Cisneros, P Ren, LG Pedersen, TA Darden The Journal of chemical physics 125 (5), 2006 | 237 | 2006 |
Atomic-level accuracy in simulations of large protein crystals. DM York, A Wlodawer, LG Pedersen, TA Darden Proceedings of the National Academy of Sciences 91 (18), 8715-8718, 1994 | 234 | 1994 |
Toward the accurate modeling of DNA: the importance of long-range electrostatics DM York, W Yang, H Lee, T Darden, LG Pedersen Journal of the American Chemical Society 117 (17), 5001-5002, 1995 | 221 | 1995 |
Influences of solvent water on protein folding: free energies of solvation of cis and trans peptides are nearly identical A Radzicka, L Pedersen, R Wolfenden Biochemistry 27 (12), 4538-4541, 1988 | 211 | 1988 |
Phenobarbital indirectly activates the constitutive active androstane receptor (CAR) by inhibition of epidermal growth factor receptor signaling S Mutoh, M Sobhany, R Moore, L Perera, L Pedersen, T Sueyoshi, ... Science signaling 6 (274), ra31-ra31, 2013 | 209 | 2013 |
Conserved structural motifs in the sulfotransferase family Y Kakuta, LG Pedersen, LC Pedersen, M Negishi Trends in biochemical sciences 23 (4), 129-130, 1998 | 203 | 1998 |
Ab Initio Calculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OH L Pedersen, K Morokuma The Journal of Chemical Physics 46 (10), 3941-3947, 1967 | 195 | 1967 |
Role of glutamine-61 in the hydrolysis of GTP by p21H-ras: an experimental and theoretical study M Frech, TA Darden, LG Pedersen, CK Foley, PS Charifson, ... Biochemistry 33 (11), 3237-3244, 1994 | 165 | 1994 |
An atomic model for the pleated β-sheet structure of Aβ amyloid protofilaments L Li, TA Darden, L Bartolotti, D Kominos, LG Pedersen Biophysical journal 76 (6), 2871-2878, 1999 | 157 | 1999 |
Ionic charging free energies: Spherical versus periodic boundary conditions T Darden, D Pearlman, LG Pedersen The Journal of chemical physics 109 (24), 10921-10935, 1998 | 155 | 1998 |