Computational Methods for Molecular Analysis and Design

Name: Computational Methods for Molecular Analysis and Design
Brand: VDM Verlag
SKU: 9783639142617
Price: 66.98 EUR
Availability: InStock

Efficient Numerical Algorithms for Surface Formulations of Mathematical Models of Solvation

Autor: Jaydeep Bardhan

Jazyk:

Väzba: Brožovaná

Vydavateľ: VDM Verlag

Dostupnosť: U vydavateľa na objednávku

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66.98 €

The text presents a set of numerical techniques that§extend and improve computational modeling§appro...

Informácie o knihe

Autor

Jaydeep Bardhan

Jazyk

Angličtina

Väzba

Kniha - Brožovaná

Vydalo

2009

Stránok

196

EAN

9783639142617

ISBN

3639142616

Enbook ID

06822876

Vydavateľ

VDM Verlag

Hmotnosť

295

Rozmery

152 x 229 x 11

Kompletný popis

The text presents a set of numerical techniques that§extend and improve computational modeling§approaches for biomolecule analysis and design. The§presented research focuses on surface§formulations of modeling problems related to the§estimation of the energetic cost to transfer a§biomolecule from the gas phase to aqueous solution.§Four contributions to modeling biomolecular§interactions are presented. The first section§describes an approach to allow accurate§discretization of the most prevalent definitions of§the biomolecule solvent interface, and numerical§methods for numerically integrating possibly singular§functions over these discretizations. The second§section presents a fast multiscale numerical§algorithm, FFTSVD, that efficiently solves large§problems in biomolecule electrostatics. The third§part describes an integral-equation formulation and§boundary-element method implementation for§biomolecule electrostatic analysis. The final§section details an efficient numerical method for§calculating a biomolecular charge distribution that§minimizes the free energy of binding to another§molecule. This approach represents a novel§PDE-constrained optimization technique.

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Computational Methods for Molecular Analysis and Design

Efficient Numerical Algorithms for Surface Formulations of Mathematical Models of Solvation

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Kompletný popis

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