Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
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A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction FieldProgress in developing Poisson-Boltzmann equation solvers.Acceptable protein and solvent behavior in primary hydration shell simulations of hen lysozymeA robust numerical method for self-polarization energy of spherical quantum dots with finite confinement barriers.Residual structures, conformational fluctuations, and electrostatic interactions in the synergistic folding of two intrinsically disordered proteins.A comparable study of image approximations to the reaction field.New Versions of Image Approximations to the Ionic Solvent Induced Reaction Field.On the role of electrostatics in protein-protein interactions.A smoothly decoupled particle interface: new methods for coupling explicit and implicit solventDielectric Boundary Forces in Numerical Poisson-Boltzmann Methods: Theory and Numerical Strategies.Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.Optimization of the GB/SA solvation model for predicting the structure of surface loops in proteins.Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction FieldsEffect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model.Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions.MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein InterfaceABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutions.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsElectrostatic potential of point charges inside dielectric prolate spheroids.Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins.An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.Incorporating excluded solvent volume and physical dipoles for computing solvation free energy.Minimalist explicit solvation models for surface loops in proteins.Calculation of absolute protein-ligand binding affinity using path and endpoint approaches.Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.Generalized Born implicit solvent models for small molecule hydration free energies.Incorporating the excluded solvent volume and surface charges for computing solvation free energy.Three-dielectric-layer hybrid solvation model with spheroidal cavities in biomolecular simulations.Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?
P2860
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P2860
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
description
article
@en
im März 2005 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2005
@uk
name
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@en
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@nl
type
label
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@en
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@nl
prefLabel
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@en
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@nl
P356
P1476
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method
@en
P2093
Mark A Olson
Michael S Lee
P304
P356
10.1021/JP046377Z
P407
P577
2005-03-24T00:00:00Z