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Implicit solvent models
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title
Implicit solvent models
(English)
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author
Thomas Simonson
object named as
T Simonson
series ordinal
2
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author name string
B Roux
series ordinal
1
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language of work or name
English
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publication date
5 April 1999
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published in
Biophysical Chemistry
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volume
78
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issue
1-2
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page(s)
1-20
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cites work
The statistical-thermodynamic basis for computation of binding affinities: a critical review
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The fluctuation-dissipation theorem
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Flexibility of tripeptides in solution: free energy molecular mechanics
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Statistical mechanical treatment of the structural hydration of biological macromolecules: Results forB-DNA
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Hydration of an alpha-helical peptide: comparison of theory and molecular dynamics simulation
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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All-atom empirical potential for molecular modeling and dynamics studies of proteins
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations
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Scaled Particle Methods in the Statistical Thermodynamics of Fluids
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A scaled particle theory of aqueous and nonaqueous solutions
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Interfacial free energy and the hydrophobic effect
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An information theory model of hydrophobic interactions
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Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water
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Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects
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Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models
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The use of flory-huggins theory in interpreting partitioning of solutes between organic liquids and water
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Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study
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Classical electrostatics in biology and chemistry
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Electrostatic interactions in macromolecules: theory and applications
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Calculation of the total electrostatic energy of a macromolecular system: solvation energies, binding energies, and conformational analysis
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Calculation of the electric potential in the active site cleft due to alpha-helix dipoles
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Family of G protein alpha chains: amphipathic analysis and predicted structure of functional domains
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A new method for computing the macromolecular electric potential
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Theory of the Poisson Green's function for discontinuous dielectric media with an application to protein biophysics
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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
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Electrostatic Energy and Macromolecular Function
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The modelling of electrostatic interactions in the function of globular proteins
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Chemical and Electrochemical Electron-Transfer Theory
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The dielectric constant of a folded protein
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Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution
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The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins
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Semianalytical treatment of solvation for molecular mechanics and dynamics
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7 January 2021
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Solvent-accessible surfaces of proteins and nucleic acids
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Solvent accessible surface area and excluded volume in proteins. Analytical equations for overlapping spheres and implications for the hydrophobic effect
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7 January 2021
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7 January 2021
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Atomic solvation parameters applied to molecular dynamics of proteins in solution
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7 January 2021
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An Efficient Mean Solvation Force Model for Use in Molecular Dynamics Simulations of Proteins in Aqueous Solution
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7 January 2021
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Excluded volume approximation to protein-solvent interaction. The solvent contact model
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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"New View" of Protein Folding Reconciled with the Old Through Multiple Unfolding Simulations
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7 January 2021
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Analytical approximation to the accessible surface area of proteins.
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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inferred from DOI database lookup
Calculation of conformational ensembles from potentials of mean force. An approach to the knowledge-based prediction of local structures in globular proteins.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures
1 reference
stated in
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Folding proteins with a simple energy function and extensive conformational searching
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Inter-residue potentials in globular proteins and the dominance of highly specific hydrophilic interactions at close separation
1 reference
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
based on heuristic
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An empirical energy function for threading protein sequence through the folding motif
1 reference
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Evaluation of atomic level mean force potentials via inverse folding and inverse refinement of protein structures: atomic burial position and pairwise non-bonded interactions
1 reference
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Self-consistently optimized statistical mechanical energy functions for sequence structure alignment
1 reference
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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How to derive a protein folding potential? A new approach to an old problem
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Empirical potentials and functions for protein folding and binding.
1 reference
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reference URL
https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Potential energy functions for threading
1 reference
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https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
based on heuristic
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Structure-derived potentials and protein simulations
1 reference
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reference URL
https://api.crossref.org/works/10.1016%2FS0301-4622%2898%2900226-9
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7 January 2021
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Identifiers
DOI
10.1016/S0301-4622(98)00226-9
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
2078676
OpenCitations bibliographic resource ID
2078676
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
2078676
PubMed publication ID
17030302
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
2078676
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