Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 4
Results: 19
QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 805, doi. 10.1007/s00894-009-0634-7
- By:
- Publication type:
- Article
Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 799, doi. 10.1007/s00894-009-0627-6
- By:
- Publication type:
- Article
DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 659, doi. 10.1007/s00894-009-0623-x
- By:
- Publication type:
- Article
Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 669, doi. 10.1007/s00894-009-0621-z
- By:
- Publication type:
- Article
Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 789, doi. 10.1007/s00894-009-0612-0
- By:
- Publication type:
- Article
DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.0<sup>2.4</sup>]oct-6-ene.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 781, doi. 10.1007/s00894-009-0608-9
- By:
- Publication type:
- Article
New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 693, doi. 10.1007/s00894-009-0595-x
- By:
- Publication type:
- Article
Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1–42) in water.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 813, doi. 10.1007/s00894-009-0594-y
- By:
- Publication type:
- Article
Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 749, doi. 10.1007/s00894-009-0593-z
- By:
- Publication type:
- Article
The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 645, doi. 10.1007/s00894-009-0592-0
- By:
- Publication type:
- Article
Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 629, doi. 10.1007/s00894-009-0591-1
- By:
- Publication type:
- Article
Thrombin allosteric modulation revisited: a molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 725, doi. 10.1007/s00894-009-0590-2
- By:
- Publication type:
- Article
A systematic study of the stabilities of cyclic boryl anions.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 713, doi. 10.1007/s00894-009-0589-8
- By:
- Publication type:
- Article
Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 771, doi. 10.1007/s00894-009-0582-2
- By:
- Publication type:
- Article
Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 759, doi. 10.1007/s00894-009-0581-3
- By:
- Publication type:
- Article
CoMFA and CoMSIA analyses on 4-oxo-1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine derivatives as selective CB2 receptor agonists.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 677, doi. 10.1007/s00894-009-0580-4
- By:
- Publication type:
- Article
Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 607, doi. 10.1007/s00894-009-0571-5
- By:
- Publication type:
- Article
Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 737, doi. 10.1007/s00894-009-0558-2
- By:
- Publication type:
- Article
A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ( $$ {}^3\Sigma_g^{-} $$) and H<sup>+</sup>, Li<sup>+</sup>, Na<sup>+</sup>, Be<sup>2+</sup> or Mg<sup>2+</sup>.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 615, doi. 10.1007/s00894-009-0575-1
- By:
- Publication type:
- Article