A comparative proteomic approach to analyse structure, function and evolution of rice chitinases: a step towards increasing plant fungal resistance Kishore SarmaBudheswar DehuryMadhumita Barooah Original Paper 09 June 2012 Pages: 4761 - 4780
Binding effects of Mn2+ and Zn2+ ions on the vibrational properties of guanine-cytosine base pairs in the Watson-Crick and Hoogsteen configurations Cristian MorariDiana BogdanCristina M. Muntean Original Paper 10 June 2012 Pages: 4781 - 4786
Theoretical study on the mechanism of cycloaddition reaction between silylene silylene(H2Si=Si:) and acetaldehyde Xiuhui LuLeyi ShiHua Ji Original Paper 15 June 2012 Pages: 4787 - 4795
Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design Sushma PardeshiRajendra PatrikarAnupama Kumar Original Paper 15 June 2012 Pages: 4797 - 4810
Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study Lin WangHuai Sun Original Paper 15 June 2012 Pages: 4811 - 4818
Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters Pascal BouletChristina KnöfelPhilip L. Llewellyn Original Paper 16 June 2012 Pages: 4819 - 4830
Charge transfer in TATB and HMX under extreme conditions Chaoyang ZhangYu MaDaojian Jiang Original Paper 16 June 2012 Pages: 4831 - 4841
Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors Mahmoud A. Al-Sha’erMutasem O. Taha Original Paper 16 June 2012 Pages: 4843 - 4863
Structural insights into interacting mechanism of ID1 protein with an antagonist ID1/3-PA7 and agonist ETS-1 in treatment of ovarian cancer: molecular docking and dynamics studies Kannan MuthuManivel PanneerselvamKrishna Ramadas Original Paper 20 June 2012 Pages: 4865 - 4884
Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology Diana Barraza-JimenezD. H. GalvanMiguel Jose-Yacaman Original Paper 21 June 2012 Pages: 4885 - 4891
Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection Ahmad IrfanAbdullah G. Al-Sehemi Original Paper 21 June 2012 Pages: 4893 - 4900
Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins Heng-Qing WuShi-Ling SunZhong-Min Su Original Paper 22 June 2012 Pages: 4901 - 4907
Dehydration of a polyether type extraction agent and of the corresponding K+ complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods Mário ValenteSérgio Filipe SousaCristina Freire Original Paper 26 June 2012 Pages: 4909 - 4915
Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study Mingli XiangYuchun LinYirong Mo Original Paper 27 June 2012 Pages: 4917 - 4927
The structural, electronic, and optical properties of ladder-type polyheterofluorenes: a theoretical study Chao ZhengYe TaoWei Huang Original Paper 30 June 2012 Pages: 4929 - 4939
Conformational dynamics of threonine 195 and the S1 subsite in functional trypsin variants Trevor GokeyTeaster T. Baird Jr.Anton B. Guliaev Original Paper 08 August 2012 Pages: 4941 - 4954