The effect of long‐range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods
暂无分享,去创建一个
[1] P. P. Ewald. Die Berechnung optischer und elektrostatischer Gitterpotentiale , 1921 .
[2] G. Ciccotti,et al. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .
[3] J. Perram,et al. Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants , 1980, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[4] E. R. Smith. Electrostatic energy in ionic crystals , 1981, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[5] W. Kabsch,et al. Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features , 1983, Biopolymers.
[6] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[7] U. Singh,et al. A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .
[8] G A Petsko,et al. Fluctuations in protein structure from X-ray diffraction. , 1984, Annual review of biophysics and bioengineering.
[9] P. Kollman,et al. An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.
[10] M. Jaskólski,et al. Conserved folding in retroviral proteases: crystal structure of a synthetic HIV-1 protease. , 1989, Science.
[11] M. Navia,et al. Three-dimensional structure of aspartyl protease from human immunodeficiency virus HIV-1 , 1989, Nature.
[12] H. Berendsen,et al. COMPUTER-SIMULATION OF MOLECULAR-DYNAMICS - METHODOLOGY, APPLICATIONS, AND PERSPECTIVES IN CHEMISTRY , 1990 .
[13] Ronald M. Levy,et al. Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions , 1991 .
[14] T. Darden,et al. Simulation of the solution structure of the H-ras p21-GTP complex. , 1992, Biochemistry.
[15] O. Steinhauser,et al. Cutoff size does strongly influence molecular dynamics results on solvated polypeptides. , 1992, Biochemistry.
[16] T. Darden,et al. Molecular dynamics simulation of HIV-1 protease in a crystalline environment and in solution. , 1993, Biochemistry.
[17] T. Darden,et al. Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .