Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods
about
Correlation as a determinant of configurational entropy in supramolecular and protein systemsNearest neighbor estimates of entropy for multivariate circular distributionsDistance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsTheory of free energy and entropy in noncovalent bindingThe role of oligomerization and cooperative regulation in protein function: the case of tryptophan synthaseDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsAn exciting but challenging road ahead for computational enzyme designAbsolute free energy of binding of avidin/biotin, revisitedExtending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceMolecular modeling of nucleic acid structure: energy and samplingGrid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]urilQuantifying the entropy of binding for water molecules in protein cavities by computing correlationsSweet taste receptor gene variation and aspartame taste in primates and other speciesSpatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityEfficient calculation of molecular configurational entropies using an information theoretic approximationMechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular DynamicsToward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effectsNonlinear backbone torsional pair correlations in proteinsConfigurational entropy in protein-peptide binding: computational study of Tsg101 ubiquitin E2 variant domain with an HIV-derived PTAP nonapeptideEntropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand bindingQuantifying Correlations Between Allosteric Sites in Thermodynamic EnsemblesAbsolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence PropertiesOn the interpretation of synchronization in EEG hyperscanning studies: a cautionary noteEstimating absolute configurational entropies of macromolecules: the minimally coupled subspace approachEquilibrium sampling in biomolecular simulationsCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexConformational Entropy of Intrinsically Disordered Proteins from Amino Acid TriadsComparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimationEntropy Transfer between Residue Pairs and Allostery in Proteins: Quantifying Allosteric Communication in UbiquitinMolecular modeling of nucleic acid structure: energy and sampling.On the accuracy of one- and two-particle solvation entropies.Testing the mutual information expansion of entropy with multivariate Gaussian distributions.Molecular dynamics simulations of β2-microglobulin interaction with hydrophobic surfaces.Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.Multibody local approximation: application to conformational entropy calculations on biomolecules.Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations.
P2860
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P2860
Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods
description
2008 nî lūn-bûn
@nan
2008 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Efficient calculation of confi ...... n and nearest-neighbor methods
@ast
Efficient calculation of confi ...... n and nearest-neighbor methods
@en
Efficient calculation of confi ...... n and nearest-neighbor methods
@en-gb
Efficient calculation of confi ...... n and nearest-neighbor methods
@nl
type
label
Efficient calculation of confi ...... n and nearest-neighbor methods
@ast
Efficient calculation of confi ...... n and nearest-neighbor methods
@en
Efficient calculation of confi ...... n and nearest-neighbor methods
@en-gb
Efficient calculation of confi ...... n and nearest-neighbor methods
@nl
prefLabel
Efficient calculation of confi ...... n and nearest-neighbor methods
@ast
Efficient calculation of confi ...... n and nearest-neighbor methods
@en
Efficient calculation of confi ...... n and nearest-neighbor methods
@en-gb
Efficient calculation of confi ...... n and nearest-neighbor methods
@nl
P2093
P2860
P3181
P356
P1476
Efficient calculation of confi ...... n and nearest-neighbor methods
@en
P2093
Benjamin J Killian
Michael K Gilson
P2860
P2880
P304
P3181
P356
10.1002/JCC.20919
P407
P577
2008-07-30T00:00:00Z