39 Publications (Page 2 of 2)
1997
A simple two-dimensional representation for the common secondary structural elements of polypeptides and proteins.
Smith, Paul E⋅Blatt, H D and Pettitt, B. M
Proteins, vol. 27, (no. 2), pp. 227-34, 1997/Feb. | Journal Article
1995
Dielectric response of triplex DNA in ionic solution from simulations.
Yang, L⋅Weerasinghe, S⋅Smith, Paul E and Pettitt, B. M
Biophysical journal, vol. 69, (no. 4), pp. 1519-27, 1995/Oct. | Journal Article
 
Efficient Ewald electrostatic calculations for large systems
Smith, Paul E and Montgomery Pettitt, B.
Computer Physics Communications, vol. 91, (no. 1-3), pp. 339-344, 1995. | Journal Article
 
Internal mobility of the basic pancreatic trypsin inhibitor in solution: a comparison of NMR spin relaxation measurements and molecular dynamics simulations.
Smith, Paul E⋅van Schaik, R C⋅Szyperski, Thomas A⋅Wüthrich, K and Van Gunsteren, Wilfred F
Journal of molecular biology, vol. 246, (no. 2), pp. 356-65, 1995/Feb/17. | Journal Article
 
Structure and stability of a model pyrimidine-purine-purine DNA triple helix with a GC.T mismatch by simulation.
Weerasinghe, S⋅Smith, Paul E and Pettitt, B. M
Biochemistry, vol. 34, (no. 50), pp. 16269-78, 1995/Dec/19. | Journal Article
1993
Evidence for a new spine of hydration: Solvation of DNA triple helices
Mohan, V.⋅Smith, Paul E and Pettitt, B. M
Journal of the American Chemical Society, vol. 115, (no. 20), pp. 9297-9298, 1993. | Journal Article
 
Molecular dynamics simulations and rigid body (TLS) analysis of aspartate carbamoyltransferase: evidence for an uncoupled R state.
Tanner, John J⋅Smith, Paul E and Krause, K L
Protein science : a publication of the Protein Society, vol. 2, (no. 6), pp. 927-35, 1993/Jun. | Journal Article
1992
Amino acid side-chain populations in aqueous and saline solution: bis-penicillamine enkephalin.
Smith, Paul E and Pettitt, B. M
Biopolymers, vol. 32, (no. 12), pp. 1623-9, 1992/Dec. | Journal Article
 
Quenched molecular dynamics simulations of tuftsin and proposed cyclic analogues.
O'Connor, S D⋅Smith, Paul E⋅al-Obeidi, F and Pettitt, B M
Journal of medicinal chemistry, vol. 35, (no. 15), pp. 2870-81, 1992/Jul/24. | Journal Article
1991
Aspects of the design of conformationally constrained peptides.
Smith, Paul E⋅Al-Obeidi, F. and Pettitt, B. M
Methods in enzymology., pp. 411-436, 1991. | Journal Article
 
Aspects of the design of conformationally constrained peptides.
Smith, Paul E⋅al-Obeidi, F and Pettitt, B. M
Methods in enzymology, vol. 202, pp. 411-36, 1991. | Journal Article
1989
Charge calculations in molecular mechanics 7: application to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituents.
Abraham, R J and Smith, Paul E
Journal of computer-aided molecular design, vol. 3, (no. 2), pp. 175-87, 1989/Jun. | Journal Article
1988
CHARGE CALCULATIONS IN MOLECULAR MECHANICS (Dissertation)
Smith, Paul E (1988).
 
Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing.
Abraham, R J and Smith, Paul E
Nucleic acids research, vol. 16, (no. 6), pp. 2639-57, 1988/Mar/25. | Journal Article