Estimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach

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Estimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach is …
instance of (P31):
scholarly articleQ13442814

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P819ADS bibcode2010PLoSO...5.9179H
P356DOI10.1371/JOURNAL.PONE.0009179
P932PMC publication ID2826394
P698PubMed publication ID20186277
P5875ResearchGate publication ID41578962

P2093author name stringOliver F Lange
Helmut Grubmüller
Ulf Hensen
P2860cites workAn efficient, path-independent method for free-energy calculations.Q51629370
Estimation of absolute solvent and solvation shell entropies via permutation reduction.Q51925511
Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates.Q51943488
Estimating entropies from molecular dynamics simulationsQ58005574
Direct entropy calculation from computer simulation of liquidsQ77842211
Full correlation analysis of conformational protein dynamicsQ81312745
Generalized correlation for biomolecular dynamicsQ81628609
Nearest-neighbor nonparametric method for estimating the configurational entropy of complex moleculesQ23923379
Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methodsQ23923380
Estimating mutual informationQ27348793
PRODRG: a tool for high-throughput crystallography of protein-ligand complexesQ27860633
GROMACS: fast, flexible, and freeQ27860998
Extraction of configurational entropy from molecular simulations via an expansion approximationQ29030427
The entropic cost of protein-protein association: a case study on acetylcholinesterase binding to fasciculin-2Q34351583
Conformational and dynamical properties of disaccharides in water: a molecular dynamics studyQ34646721
Molecular dynamics simulations of biomoleculesQ34799927
Simulation method for calculating the entropy and free energy of peptides and proteinsQ35316252
Ligand configurational entropy and protein bindingQ35607011
Calculation of protein-ligand binding affinities.Q36698596
Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulationQ36774840
Free energy via molecular simulation: applications to chemical and biomolecular systemsQ38648060
Calculation of the entropy and free energy of peptides by molecular dynamics simulations using the hypothetical scanning molecular dynamics methodQ40306265
Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spacesQ43297790
Evaluating the Accuracy of the Quasiharmonic ApproximationQ46144156
(Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand bindingQ46639902
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue2
P407language of work or nameEnglishQ1860
P921main subjectmacromoleculeQ178593
P304page(s)e9179
P577publication date2010-02-23
P1433published inPLOS OneQ564954
P1476titleEstimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach
P478volume5

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cites work (P2860)
Q36300355A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers
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Q34083570Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA.
Q58005479Binding free energy, energy and entropy calculations using simple model systems
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Q92955059Energetics of cosolvent effect on peptide aggregation
Q38707683Enzyme transient state kinetics in crystal and solution from the perspective of a time-resolved crystallographer
Q34595676Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol
Q34562935Free-energy calculations for semi-flexible macromolecules: applications to DNA knotting and looping
Q42254994On the accuracy of one- and two-particle solvation entropies
Q28388291Quantifying the entropy of binding for water molecules in protein cavities by computing correlations
Q47288911Testing the mutual information expansion of entropy with multivariate Gaussian distributions.

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