TY - GEN
T1 - New computational models for electrostatics of macromolecules in solvents
AU - Dai, Jianhua
AU - Tsukerman, Igor
AU - Rubinstein, Alexander
AU - Sherman, Simon
PY - 2006
Y1 - 2006
N2 - Electrostatic fields of macromolecules (e.g. protein molecules) in solvents are often described by the Poisson-Boltzmann equation. The paper introduces two substantial amendments to the electrostatic model: first, the effective dielectric constant of the solvent in a thin layer near the molecule is drastically different (∼6) from its bulk value of ∼80; second, the recently developed Flexible Local Approximation MEthods (FLAME) produce difference schemes with much higher accuracy than the classical ones.
AB - Electrostatic fields of macromolecules (e.g. protein molecules) in solvents are often described by the Poisson-Boltzmann equation. The paper introduces two substantial amendments to the electrostatic model: first, the effective dielectric constant of the solvent in a thin layer near the molecule is drastically different (∼6) from its bulk value of ∼80; second, the recently developed Flexible Local Approximation MEthods (FLAME) produce difference schemes with much higher accuracy than the classical ones.
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U2 - 10.1109/CEFC-06.2006.1633152
DO - 10.1109/CEFC-06.2006.1633152
M3 - Conference contribution
AN - SCOPUS:42749103695
SN - 1424403200
SN - 9781424403202
T3 - 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006
SP - 362
BT - 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006
PB - IEEE Computer Society
T2 - 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006
Y2 - 30 April 2006 through 3 May 2006
ER -