Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study Navaneethakrishnan KrishnamoorthyPoornima GajendraraoKeun Woo Lee Original Paper 29 August 2009 Pages: 607 - 614
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+ Wen-zheng XuFu-de RenShu-sen Chen Original Paper 02 September 2009 Pages: 615 - 627
Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers Jignesh MungalparaAshish PandeyC. Gopi Mohan Original Paper 04 October 2009 Pages: 629 - 644
The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase Ming-Hui LiYi-Han ZhouZe-Sheng Li Original Paper 04 October 2009 Pages: 645 - 657
DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines Przemysław Krawczyk Original Paper 04 December 2009 Pages: 659 - 668
Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists Vaibhav JainAshish PandeyC. Gopi Mohan Original Paper 04 December 2009 Pages: 669 - 676
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 Elena CicheroSara CesariniPaola Fossa Original Paper 01 October 2009 Pages: 677 - 691
New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening Ashutosh KumarMohammad Imran SiddiqiStanislav Miertus Original Paper 09 October 2009 Pages: 693 - 712
A systematic study of the stabilities of cyclic boryl anions Chin-Hung LaiPi-Tai Chou Original Paper 09 October 2009 Pages: 713 - 723
Thrombin allosteric modulation revisited: a molecular dynamics study Hermes Luís Neubauer de AmorimPaulo Augusto NetzJorge Almeida Guimarães Original Paper 09 October 2009 Pages: 725 - 735
Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials Darío J. R. DuarteMargarita M. de las VallejosNélida M. Peruchena Original Paper 10 October 2009 Pages: 737 - 748
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 Vassil B. Delchev Original Paper 10 October 2009 Pages: 749 - 757
Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions Jia XuGuowei YinWeihong Du Original Paper 08 October 2009 Pages: 759 - 770
Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics Na ZhangRugang Zhong Original Paper 11 October 2009 Pages: 771 - 780
DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.02.4]oct-6-ene Rza Abbasoglu Original Paper 11 November 2009 Pages: 781 - 788
Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation Jinyu LiXiaolei ZhuRongwei Shi Original Paper 12 November 2009 Pages: 789 - 798
Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment Vinicius G. MaltarolloPaula Homem-de-MelloKathia M. Honório Original Paper 12 December 2009 Pages: 799 - 804
QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors Guillaume FayetPatricia RotureauCarlo Adamo Original Paper 05 January 2010 Pages: 805 - 812
Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1–42) in water Cao YangXiaolei ZhuRongwei Shi Original Paper 05 January 2010 Pages: 813 - 821
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 + , Be 2+ or Mg 2+ Wen-zheng XuFu-de RenShu-sen Chen Erratum 27 October 2009 Pages: 823 - 823