Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized poisson-boltzmann equation with curved boundary elements

Journal of Computational Chemistry

Volumn 30, Issue 1, 2009, Pages 132-153

  Altman, Michael D ^a,d   Bardhan, Jaydeep P ^b,e   White, Jacob K ^b   Tidor, Bruce ^b,c  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b USA   (United States)

^c Massachusetts Institute of Technology Cambridge   (United States)

^d Merck Research Laboratories Boston   (United States)

^e ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Fast solver; FFTSVD; Solvation

Indexed keywords

BINDING MODELS; BIOLOGICAL MOLECULES; BIOMOLECULAR ELECTROSTATICS; BOUNDARY ELEMENTS; COMPONENT ANALYSIS; CONTINUUM MODELING; CONVERGENCE PROPERTIES; DIELECTRIC CONSTANTS; DIELECTRIC REGIONS; DIFFERENCE METHODS; FAST SOLVER; FFTSVD; HIGH ACCURACY; INTEGRAL APPROACH; INTEGRATION METHODS; MATRIX COMPRESSION; MATRIX-VECTOR; POINT CHARGES; POISSON BOLTZMANN EQUATION (PBE); SINGULAR INTEGRALS;

BINDING ENERGY; BIOMOLECULES; BOLTZMANN EQUATION; CONTINUUM MECHANICS; ELECTROSTATICS; LINEAR SYSTEMS; LINEARIZATION; NUMERICAL METHODS; POISSON DISTRIBUTION; POISSON EQUATION; SAILING VESSELS; SOLVATION;

BOUNDARY ELEMENT METHOD;

ION; PROTEIN; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION; STATIC ELECTRICITY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; IONS; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 58149235261     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21027     Document Type: Article

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