Computation of molecular electrostatics with boundary element methods

作者: J. Liang , S. Subramaniam

DOI: 10.1016/S0006-3495(97)78213-4

关键词:

摘要: … On the surface of the molecule afQ, we denote the normal derivative of the potential at x along the outward unit normal vector … of triangular mesh elements to model a unit sphere, and we …

参考文章(21)
R. Butterfield, Prasanta Kumar Banerjee, Boundary element methods in engineering science ,(1981)
Nataraj Akkiraju, Herbert Edelsbrunner, Triangulating the surface of a molecule Discrete Applied Mathematics. ,vol. 71, pp. 5- 22 ,(1996) , 10.1016/S0166-218X(96)00054-6
H. R. Kutt, The numerical evaluation of principal value integrals by finite-part integration Numerische Mathematik. ,vol. 24, pp. 205- 210 ,(1975) , 10.1007/BF01436592
A. C. Kaya, F. Erdogan, On the solution of integral equations with strongly singular kernels Quarterly of Applied Mathematics. ,vol. 45, pp. 105- 122 ,(1987) , 10.1090/QAM/885173
Claes G. L. Johnson, L. Ridgway Scott, An analysis of quadrature errors in second-kind boundary integral methods SIAM Journal on Numerical Analysis. ,vol. 26, pp. 1356- 1382 ,(1989) , 10.1137/0726079
R.J. Zauhar, R.S. Morgan, A new method for computing the macromolecular electric potential. Journal of Molecular Biology. ,vol. 186, pp. 815- 820 ,(1985) , 10.1016/0022-2836(85)90399-7
C. Schwab, W. L. Wendland, On numerical cubatures of singular surface integrals in boundary element methods Numerische Mathematik. ,vol. 62, pp. 343- 369 ,(1992) , 10.1007/BF01396234
Michael K. Gilson, Alexander Rashin, Richard Fine, Barry Honig, On the calculation of electrostatic interactions in proteins Journal of Molecular Biology. ,vol. 184, pp. 503- 516 ,(1985) , 10.1016/0022-2836(85)90297-9
Jean-Luc Guermond, Numerical quadratures for layer potentials over curved domains in R 3 SIAM Journal on Numerical Analysis. ,vol. 29, pp. 1347- 1369 ,(1992) , 10.1137/0729078