Works matching IS 1432881X AND DT 2010 AND VI 125 AND IP 3-6
Results: 53
The determination of Wilson–Decius F matrix elements from Cartesian force constants.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 177, doi. 10.1007/s00214-009-0575-3
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- Article
Repeated two-hybrid screening detects transient protein–protein interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 613, doi. 10.1007/s00214-009-0651-8
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- Article
Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 659, doi. 10.1007/s00214-009-0649-2
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- Article
Why similar protein sequences encode similar three-dimensional structures?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 643, doi. 10.1007/s00214-009-0656-3
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- Article
A wavelet-based adaptive method for determining eigenstates of electronic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 471, doi. 10.1007/s00214-009-0653-6
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- Article
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 493, doi. 10.1007/s00214-009-0662-5
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- Article
TissueDistributionDBs: a repository of organism-specific tissue-distribution profiles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 651, doi. 10.1007/s00214-009-0670-5
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- Article
Exchange repulsion between effective fragment potentials and ab initio molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 481, doi. 10.1007/s00214-009-0660-7
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- Article
Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 387, doi. 10.1007/s00214-009-0658-1
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- Article
Analytical derivation of the Hückel “4 n + 2 rule”.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 203, doi. 10.1007/s00214-008-0504-x
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- Article
Raman spectroscopy study of breast disease.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 329, doi. 10.1007/s00214-009-0698-6
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- Article
On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 279, doi. 10.1007/s00214-009-0697-7
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- Publication type:
- Article
The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 543, doi. 10.1007/s00214-009-0689-7
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- Article
Publication list of Professor Sándor Suhai.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 107, doi. 10.1007/s00214-009-0688-8
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- Publication type:
- Article
A joint theoretical and experimental investigation on the <sup>13</sup>C and <sup>1</sup>H NMR chemical shifts of coumarin derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 461, doi. 10.1007/s00214-009-0625-x
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- Article
Role of quantum chemical calculations in molecular biophysics with a historical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 121, doi. 10.1007/s00214-009-0622-0
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- Publication type:
- Article
A DFT study of uracil and 5-bromouracil in nanodroplets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 233, doi. 10.1007/s00214-009-0630-0
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- Publication type:
- Article
Excitation of the M intermediates of wild-type bacteriorhodopsin and mutant D96N: temperature dependence of absorbance, electric responses and proton movements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 365, doi. 10.1007/s00214-009-0632-y
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- Publication type:
- Article
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 245, doi. 10.1007/s00214-009-0634-9
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- Article
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 269, doi. 10.1007/s00214-009-0514-3
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- Article
Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 621, doi. 10.1007/s00214-009-0682-1
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- Article
Theoretical investigation of the electronic spectrum of pyrazine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 521, doi. 10.1007/s00214-009-0678-x
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- Article
Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 511, doi. 10.1007/s00214-009-0669-y
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- Publication type:
- Article
Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 319, doi. 10.1007/s00214-009-0665-2
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- Article
The mechanisms of excited states in enzymes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 345, doi. 10.1007/s00214-009-0589-x
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- Article
Review of biorthogonal coupled cluster representations for electronic excitation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 145, doi. 10.1007/s00214-009-0597-x
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- Article
Brief review related to the foundations of time-dependent density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 427, doi. 10.1007/s00214-009-0578-0
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- Article
Charge transfer between DNA and proteins in the nucleosomes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 185, doi. 10.1007/s00214-009-0580-6
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- Article
Effects of bundling on the properties of the SPC water model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 335, doi. 10.1007/s00214-009-0590-4
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- Article
Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 305, doi. 10.1007/s00214-009-0566-4
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- Article
Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 453, doi. 10.1007/s00214-009-0576-2
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- Article
Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 407, doi. 10.1007/s00214-009-0681-2
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- Article
Interplay of mechanical and binding properties of Fibronectin type I.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 397, doi. 10.1007/s00214-009-0677-y
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- Article
Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 419, doi. 10.1007/s00214-009-0680-3
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- Publication type:
- Article
Radiationless decay of excited states of tetrahydrocannabinol through the S<sub>1</sub>– S<sub>0</sub> (conical) intersection.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 503, doi. 10.1007/s00214-009-0673-2
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- Article
Transport properties of chrysazine-type molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 535, doi. 10.1007/s00214-009-0683-0
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- Publication type:
- Article
Quantum-chemical study of the potential anti-cancer drug Ru–NAMI-A in complex with estrogen and the simulated VA and VCD spectra of estrogen, the Ru–NAMI-A drug, and possible/proposed estrogen–Ru–NAMI-A complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 293, doi. 10.1007/s00214-009-0686-x
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A Festschrift in honor of Sándor Suhai’s 65th birthday.
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- 2010
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- Publication type:
- Editorial
Computational classification of microRNAs in next-generation sequencing data.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 637, doi. 10.1007/s00214-009-0684-z
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- Article
The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 193, doi. 10.1007/s00214-009-0558-4
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- Article
Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT<sub>6</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 445, doi. 10.1007/s00214-009-0559-3
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- Article
Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 217, doi. 10.1007/s00214-009-0561-9
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- Article
Mechanism of a proton pump analyzed with computer simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 353, doi. 10.1007/s00214-009-0565-5
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- Article
Towards interactive 3D graphics in chemistry publications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 173, doi. 10.1007/s00214-009-0636-7
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The generic geometry of helices and their close-packed structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 207, doi. 10.1007/s00214-009-0639-4
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- Article
Current functional theory for multi-electron configuration.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 555, doi. 10.1007/s00214-009-0640-y
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- Article
PromoterSweep: a tool for identification of transcription factor binding sites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 583, doi. 10.1007/s00214-009-0643-8
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- Article
Ab initio dynamic correlation effects in density functional theories: a density based study for argon.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 433, doi. 10.1007/s00214-009-0638-5
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- Article
Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 375, doi. 10.1007/s00214-009-0611-3
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- Article
Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 569, doi. 10.1007/s00214-009-0614-0
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- Publication type:
- Article