Order N algorithm for computation of electrostatic interactions in biomolecular systems - Wikidata - awgldk - TriplyDB

Order N algorithm for computation of electrostatic interactions in biomolecular systems

Order N algorithm for computation of electrostatic interactions in biomolecular systems

http://www.wikidata.org/entity/Q35539942

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A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators.Analysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular binding Progress in developing Poisson-Boltzmann equation solvers."New-version-fast-multipole-method" accelerated electrostatic interactions in biomolecular systems.AFMPB: An Adaptive Fast Multipole Poisson-Boltzmann Solver for Calculating Electrostatics in Biomolecular Systems Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility.Exploring a charge-central strategy in the solution of Poisson's equation for biomolecular applications Exploring a coarse-grained distributive strategy for finite-difference Poisson-Boltzmann calculations.ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION.A Fast and Robust Poisson-Boltzmann Solver Based on Adaptive Cartesian Grids.Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elements.A "Reverse-Schur" Approach to Optimization With Linear PDE Constraints: Application to Biomolecule Analysis and Design Acceleration of Linear Finite-Difference Poisson-Boltzmann Methods on Graphics Processing Units.Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields Recent advances in implicit solvent-based methods for biomolecular simulations Image Charge Method for Reaction Fields in a Hybrid Ion-Channel Model A Nonlinear Elasticity Model of Macromolecular Conformational Change Induced by Electrostatic Forces.Discretization of the induced-charge boundary integral equation.A new FFT-based algorithm to compute Born radii in the generalized Born theory of biomolecule solvation Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions.An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics.A computational framework for mechanical response of macromolecules: application to the salt concentration dependence of DNA bendability Enzymatic activity versus structural dynamics: the case of acetylcholinesterase tetramer.An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.A revised density function for molecular surface definition in continuum solvent models.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.Assessment of linear finite-difference Poisson-Boltzmann solvers Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm.Exploring accurate Poisson-Boltzmann methods for biomolecular simulations.An analytical approach to computing biomolecular electrostatic potential. II. Validation and applications An analytical approach to computing biomolecular electrostatic potential. I. Derivation and analysis.AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS.Reducing grid-dependence in finite-difference Poisson-Boltzmann calculations.Dielectric pressure in continuum electrostatic solvation of biomolecules.Modeling Membrane Protein-Ligand Binding Interactions: The Human Purinergic Platelet Receptor.Charge Central Interpretation of the Full Nonlinear PB Equation: Implications for Accurate and Scalable Modeling of Solvation Interactions.Multiscale molecular dynamics using the matched interface and boundary method.

P2860

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P2860

Order N algorithm for computation of electrostatic interactions in biomolecular systems

http://www.wikidata.org/entity/Q35539942

description

2006 nî lūn-bûn

@nan

2006 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած

@hyw

2006 թվականի դեկտեմբերին հրատարակված գիտական հոդված

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2006年の論文

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2006年論文

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2006年論文

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2006年論文

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2006年論文

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2006年論文

@zh-tw

2006年论文

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name

Order N algorithm for computation of electrostatic interactions in biomolecular systems

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Order N algorithm for computation of electrostatic interactions in biomolecular systems

@en

type

label

Order N algorithm for computation of electrostatic interactions in biomolecular systems

@ast

Order N algorithm for computation of electrostatic interactions in biomolecular systems

@en

prefLabel

Order N algorithm for computation of electrostatic interactions in biomolecular systems

@ast

Order N algorithm for computation of electrostatic interactions in biomolecular systems

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Proceedings of the National Academy of Sciences of the United States of America

P1476

Order N algorithm for computation of electrostatic interactions in biomolecular systems

@en

P2093

Benzhuo Lu

http://www.w3.org/2001/XMLSchema#string

Jingfang Huang

http://www.w3.org/2001/XMLSchema#string

Xiaolin Cheng

http://www.w3.org/2001/XMLSchema#string

P2860

Electrostatics of nanosystems: application to microtubules and the ribosome

Protein folding and association: insights from the interfacial and thermodynamic properties of hydrocarbons

Computation of electrostatic forces between solvated molecules determined by the Poisson-Boltzmann equation using a boundary element method

Reduced surface: an efficient way to compute molecular surfaces

Computation of molecular electrostatics with boundary element methods.

Boundary element solution of macromolecular electrostatics: interaction energy between two proteins

Computer simulation of protein-protein association kinetics: acetylcholinesterase-fasciculin.

Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals.

Electrostatic influence on the kinetics of ligand binding to acetylcholinesterase. Distinctions between active center ligands and fasciculin.

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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19314-19319

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10.1073/PNAS.0605166103

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51

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103

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J. Andrew McCammon

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2006-12-05T00:00:00Z

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6649997

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