Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1057, doi. 10.1002/jcc.20486
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 6
Results: 16
1
2
Implementation of π-π interactions in molecular dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1091, doi. 10.1002/jcc.20557
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- Publication type:
- Article
3
2D-RNA-coupling numbers: A new computational chemistry approach to link secondary structure topology with biological function.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1049, doi. 10.1002/jcc.20576
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- Publication type:
- Article
4
Effect of different treatments of long-range interactions and sampling conditions in molecular dynamic simulations of rhodopsin embedded in a dipalmitoyl phosphatidylcholine bilayer.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1017, doi. 10.1002/jcc.20579
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- Publication type:
- Article
5
New computational strategy to analyze the interactions of ERα and ERβ with different ERE sequences.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1031, doi. 10.1002/jcc.20582
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- Publication type:
- Article
6
Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1006, doi. 10.1002/jcc.20583
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- Publication type:
- Article
7
Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1137, doi. 10.1002/jcc.20599
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- Publication type:
- Article
8
A comparative study of molecular dynamics in Cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1107, doi. 10.1002/jcc.20627
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- Publication type:
- Article
9
Influence of temperature, friction, and random forces on folding of the B-domain of staphylococcal protein A: All-atom molecular dynamics in implicit solvent.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1068, doi. 10.1002/jcc.20631
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- Article
10
A semiempirical free energy force field with charge-based desolvation.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1145, doi. 10.1002/jcc.20634
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- Article
11
Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes with μ<sub>3</sub>-η<sup>2</sup>:η<sup>2</sup>:η<sup>2</sup>-C<sub>60</sub> bonding mode.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1100, doi. 10.1002/jcc.20639
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- Article
12
A 45-ns molecular dynamics simulation of hemoglobin in water by vectorizing and parallelizing COSMOS90 on the earth simulator: Dynamics of tertiary and quaternary structures.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1129, doi. 10.1002/jcc.20640
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- Article
13
Computational chemistry approach to protein kinase recognition using 3D stochastic van der Waals spectral moments.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1042, doi. 10.1002/jcc.20649
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- Article
14
“Quasi flexible” automatic docking processing for studying stereoselective recognition mechanisms, part 2: Prediction of ΔΔG of complexation and <sup>1</sup>H-NMR NOE correlation.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1119, doi. 10.1002/jcc.20655
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- Publication type:
- Article
15
A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 997, doi. 10.1002/jcc.20609
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- Publication type:
- Article
16
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1083, doi. 10.1002/jcc.20632
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- Publication type:
- Article