| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A systematic study of the stabilities of cyclic boryl anions
|
Lai, Chin-Hung
|
|
2009
|
16 |
4 |
p. 713-723
|
article
|
| 2 |
A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ($$ {}^3\Sigma_g^{-} $$) and H+, Li+, Na+, Be2+ or Mg2+
|
Xu, Wen-zheng
|
|
2009
|
16 |
4 |
p. 615-627
|
article
|
| 3 |
Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation
|
Li, Jinyu
|
|
2009
|
16 |
4 |
p. 789-798
|
article
|
| 4 |
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
|
Cichero, Elena
|
|
2009
|
16 |
4 |
p. 677-691
|
article
|
| 5 |
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
|
Delchev, Vassil B.
|
|
2009
|
16 |
4 |
p. 749-757
|
article
|
| 6 |
DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.02.4]oct-6-ene
|
Abbasoglu, Rza
|
|
2009
|
16 |
4 |
p. 781-788
|
article
|
| 7 |
DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines
|
Krawczyk, Przemysław
|
|
2009
|
16 |
4 |
p. 659-668
|
article
|
| 8 |
Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH $$ \left( {^3\sum {_{\text{g}}^{-} } } \right) $$and H+, Li+, Na+, Be2+ or Mg2+
|
Xu, Wen-zheng
|
|
2009
|
16 |
4 |
p. 823
|
article
|
| 9 |
Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1–42) in water
|
Yang, Cao
|
|
2009
|
16 |
4 |
p. 813-821
|
article
|
| 10 |
Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists
|
Jain, Vaibhav
|
|
2009
|
16 |
4 |
p. 669-676
|
article
|
| 11 |
Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions
|
Xu, Jia
|
|
2009
|
16 |
4 |
p. 759-770
|
article
|
| 12 |
Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers
|
Mungalpara, Jignesh
|
|
2009
|
16 |
4 |
p. 629-644
|
article
|
| 13 |
New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening
|
Kumar, Ashutosh
|
|
2009
|
16 |
4 |
p. 693-712
|
article
|
| 14 |
Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study
|
Krishnamoorthy, Navaneethakrishnan
|
|
2009
|
16 |
4 |
p. 607-614
|
article
|
| 15 |
QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors
|
Fayet, Guillaume
|
|
2009
|
16 |
4 |
p. 805-812
|
article
|
| 16 |
Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics
|
Zhang, Na
|
|
2009
|
16 |
4 |
p. 771-780
|
article
|
| 17 |
The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase
|
Li, Ming-Hui
|
|
2009
|
16 |
4 |
p. 645-657
|
article
|
| 18 |
Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment
|
Maltarollo, Vinicius G.
|
|
2009
|
16 |
4 |
p. 799-804
|
article
|
| 19 |
Thrombin allosteric modulation revisited: a molecular dynamics study
|
Amorim, Hermes Luís Neubauer de
|
|
2009
|
16 |
4 |
p. 725-735
|
article
|
| 20 |
Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials
|
Duarte, Darío J. R.
|
|
2009
|
16 |
4 |
p. 737-748
|
article
|
Journal description