Improving implicit solvent simulations: a Poisson-centric view

Improving implicit solvent simulations: a Poisson-centric view

Recent developments in implicit solvent models may be compared in terms of accuracy and computational efficiency. Based on improvements in the accuracy of generalized Born methods and the speed of Poisson–Boltzmann solvers, it appears that the two techniques are converging to a point at which both w...

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Veröffentlicht in:Current opinion in structural biology 2005-04, Vol.15 (2), p.137-143
1. Verfasser: Baker, Nathan A
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Biopolymers - analysis
Biopolymers - chemistry
Computer Simulation
Models, Chemical
Models, Molecular
Molecular Conformation
Quantum Theory
Solvents - analysis
Solvents - chemistry
Thermodynamics
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Zusammenfassung:Recent developments in implicit solvent models may be compared in terms of accuracy and computational efficiency. Based on improvements in the accuracy of generalized Born methods and the speed of Poisson–Boltzmann solvers, it appears that the two techniques are converging to a point at which both will be suitable for simulating certain types of biomolecular systems over sizable time and length scales.
ISSN:0959-440X
1879-033X
DOI:10.1016/j.sbi.2005.02.001