Three-residue loop closure in proteins: A new kinematic method reveals a locus of connected loop conformations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2515, doi. 10.1002/jcc.21812
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 12
Results: 23
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Quantitative symmetry and chirality-A fast computational algorithm for large structures: Proteins, macromolecules, nanotubes, and unit cells.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2526, doi. 10.1002/jcc.21828
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- Article
3
A novel graphical representation of protein sequences and its application.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2539, doi. 10.1002/jcc.21833
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- Article
4
Alkaline hydrolysis of ethylene phosphate: An ab initio study by supermolecule model and polarizable continuum approach.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2545, doi. 10.1002/jcc.21834
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- Article
5
Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2555, doi. 10.1002/jcc.21835
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- Article
6
Molecular mechanical study of halogen bonding in drug discovery.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2564, doi. 10.1002/jcc.21836
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- Article
7
PROCOS: Computational analysis of protein-protein complexes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2575, doi. 10.1002/jcc.21837
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- Article
8
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2587, doi. 10.1002/jcc.21838
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- Article
9
SDOCK: A global protein-protein docking program using stepwise force-field potentials.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2598, doi. 10.1002/jcc.21839
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- Article
10
Water order profiles on phospholipid/cholesterol membrane bilayer surfaces.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2613, doi. 10.1002/jcc.21840
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- Article
11
Single electron densities: A new tool to analyze molecular wavefunctions.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2619, doi. 10.1002/jcc.21841
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- Article
12
A chirality-based metrics for free-energy calculations in biomolecular systems.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2627, doi. 10.1002/jcc.21842
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- Article
13
Indexing molecules with chemical graph identifiers.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2638, doi. 10.1002/jcc.21843
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- Article
14
Derivatives of molecular surface area and volume: Simple and exact analytical formulas.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2647, doi. 10.1002/jcc.21844
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- Publication type:
- Article
15
Theoretical modulation of the color of light emitted by firefly oxyluciferin.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2654, doi. 10.1002/jcc.21845
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- Publication type:
- Article
16
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2664, doi. 10.1002/jcc.21846
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- Publication type:
- Article
17
A computational study of unique properties of pillar[ n]quinones: Self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2716, doi. 10.1002/jcc.21853
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- Article
18
Brownian dynamics simulations on CPU and GPU with BD_BOX.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2734, doi. 10.1002/jcc.21847
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- Publication type:
- Article
19
CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2727, doi. 10.1002/jcc.21848
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- Publication type:
- Article
20
Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide-chloroform mixtures of varying composition.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2679, doi. 10.1002/jcc.21849
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- Article
21
Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2690, doi. 10.1002/jcc.21850
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- Article
22
Stepwise disproportionation in polyelectrolyte complexes.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2697, doi. 10.1002/jcc.21851
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- Article
23
Theoretical study on the unimolecular decomposition of thiophenol.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2708, doi. 10.1002/jcc.21852
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- Publication type:
- Article