A boundary integral Poisson-Boltzmann solvers package for solvated bimolecular simulations
作者： Weihua Geng
关键词:
摘要:
sci-hub.se 参考文章(28)
J. Liang, S. Subramaniam, Computation of molecular electrostatics with boundary element methods Biophysical Journal. ,vol. 73, pp. 1830- 1841 ,(1997) , 10.1016/S0006-3495(97)78213-4
Weihua Geng, Sining Yu, Guowei Wei, Treatment of charge singularities in implicit solvent models Journal of Chemical Physics. ,vol. 127, pp. 114106- 114106 ,(2007) , 10.1063/1.2768064
David A. Pearlman, Free energy derivatives: A new method for probing the convergence problem in free energy calculations Journal of Computational Chemistry. ,vol. 15, pp. 105- 123 ,(1994) , 10.1002/JCC.540150112
Yury N. Vorobjev, Harold A. Scheraga, A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent Journal of Computational Chemistry. ,vol. 18, pp. 569- 583 ,(1997) , 10.1002/(SICI)1096-987X(199703)18:4<569::AID-JCC10>3.0.CO;2-B
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
B. Lee, F.M. Richards, The interpretation of protein structures: Estimation of static accessibility Journal of Molecular Biology. ,vol. 55, pp. 379- IN4 ,(1971) , 10.1016/0022-2836(71)90324-X
N. A. Baker, D. Sept, M. J. Holst, J. A. McCammon, The adaptive multilevel finite element solution of the Poisson-Boltzmann equation on massively parallel computers Ibm Journal of Research and Development. ,vol. 45, pp. 427- 438 ,(2001) , 10.1147/RD.453.0427
B Honig, A Nicholls, Classical electrostatics in biology and chemistry Science. ,vol. 268, pp. 1144- 1149 ,(1995) , 10.1126/SCIENCE.7761829
Qiang Lu, Ray Luo, A Poisson–Boltzmann dynamics method with nonperiodic boundary condition The Journal of Chemical Physics. ,vol. 119, pp. 11035- 11047 ,(2003) , 10.1063/1.1622376
N. A. Baker, D. Sept, S. Joseph, M. J. Holst, J. A. McCammon, Electrostatics of nanosystems: Application to microtubules and the ribosome Proceedings of the National Academy of Sciences of the United States of America. ,vol. 98, pp. 10037- 10041 ,(2001) , 10.1073/PNAS.181342398