A method for in silico identification of SNAIL/SLUG DNA binding potentials to the E-box sequence using molecular dynamics and evolutionary conserved amino acids Jeremy W. ProkopYuanjie LiuFrank J. Rauscher III Original Paper 25 May 2013 Pages: 3463 - 3469
DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas Hossein TavakolHossein Farrokhpour Original Paper 25 May 2013 Pages: 3471 - 3479
Thermal, electronic and ductile properties of lead-chalcogenides under pressure Dinesh C. GuptaIdris Hamid Bhat Original Paper 25 May 2013 Pages: 3481 - 3489
Looking for high energy density compounds among polynitraminepurines Ting YanGuangdong SunHaishun Wu Original Paper 26 May 2013 Pages: 3491 - 3499
Reaction mechanism of CH3M≡MCH3 (M=C, Si, Ge) with C2H4: [2+1] or [2+2] cycloaddition? Suhong HuoXiaoyan LiLingpeng Meng Original Paper 26 May 2013 Pages: 3501 - 3506
Computational nanochemistry study of the molecular structure and properties of ethambutol Guillermo Salgado-MoránSamuel Ruiz-NietoDaniel Glossman-Mitnik Original Paper 26 May 2013 Pages: 3507 - 3515
In silico discrimination of nsSNPs in hTERT gene by means of local DNA sequence context and regularity C. George Priya DossChiranjib ChakrabortyN. Nagasundaram Original Paper 29 May 2013 Pages: 3517 - 3527
A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives Kalbinur NajmidinAblikim KerimTursungul Tawar Original Paper 29 May 2013 Pages: 3529 - 3535
DFT calculation of the electronic properties of fluorene-1,3,4-thiadiazole oligomers Nora Aydeé Sánchez-BojorgeLuz María Rodríguez-ValdezNorma Flores-Holguín Original Paper 31 May 2013 Pages: 3537 - 3542
Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivatives Noel GardnerDavid MagersGlake Hill Jr. Original Paper 31 May 2013 Pages: 3543 - 3549
A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN Boaz G. OliveiraTamires F. CostaRegiane C. M. U. Araújo Original Paper 31 May 2013 Pages: 3551 - 3568
Modeling the physisorption of bisphenol A on graphene and graphene oxide Diego Cortés-ArriagadaLuis SanhuezaMireya Santander-Nelli Original Paper 31 May 2013 Pages: 3569 - 3580
Structure guided inhibitor designing of CDK2 and discovery of potential leads against cancer Arun Kumar V.AKeshav MohanSyed Riyaz Original Paper 01 June 2013 Pages: 3581 - 3589
Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF) Vladimir S. BystrovEkaterina V. ParamonovaAndrei L. Kholkin Original Paper 02 June 2013 Pages: 3591 - 3602
Oxygen doped SiC nanocrystals: first principles study of the optical properties Masoud Bezi Javan Original Paper 07 June 2013 Pages: 3603 - 3610
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones Andres ReyesPaola Andrea CuervoEduardo Chamorro Original Paper 08 June 2013 Pages: 3611 - 3618
Predicting the preferred conformations of luteolin-4′-O-β-D-glucoside in gas phase: a comparison of two computational approaches Yongzhi LiXiuhua LiuBo Liu Original Paper 09 June 2013 Pages: 3619 - 3626
Theoretical study on isomerization and peptide bond cleavage at aspartic residue Wichien Sang-aroonVithaya Ruangpornvisuti Original Paper 11 June 2013 Pages: 3627 - 3636
Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents Sedat KarabulutJerzy Leszczynski Original Paper 12 June 2013 Pages: 3637 - 3645
A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation Yongxiu LiYa GaoJohn Z. H. Zhang Original Paper 14 June 2013 Pages: 3647 - 3657
Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy Agnieszka MańkaWaldemar NowickiGrażyna Nowicka Original Paper Open access 14 June 2013 Pages: 3659 - 3670
Natural velvet antler polypeptide conformation prediction and molecular docking study with TGF-β1 complex Yu-Dong ShangJi-Long ZhangQing-Chuan Zheng Original Paper 15 June 2013 Pages: 3671 - 3682
Synthetic and quantum chemical study on the regioselective addition of amines to methyl maleamate Ákos RáczAndrás VáradiBéla Noszál Original Paper 19 June 2013 Pages: 3683 - 3694
A structural modeling approach for the understanding of initiation and elongation of ALS-linked superoxide dismutase fibrils Mattia FalconiFederico IacovelliAlessandro Desideri Original Paper 19 June 2013 Pages: 3695 - 3704
Computational study of decomposition mechanisms and thermodynamic properties of molecular-type cracking patterns for the highly energetic molecule GZT Sou-Ro ChengKen-Fa ChengCheng Chen Original Paper 19 June 2013 Pages: 3705 - 3717
The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation Ali ShokuhfarBehrouz Arab Original Paper 22 June 2013 Pages: 3719 - 3731
DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes Somayeh F. RastegarNasser L. HadipourHamed Soleymanabadi Original Paper 22 June 2013 Pages: 3733 - 3740
The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities Yong LiHeng-Qing WuZhong-Min Su Original Paper 22 June 2013 Pages: 3741 - 3747
Effects of organic solvents and substrate binding on trypsin in acetonitrile and hexane media Yanyan MengYuan YuanLin Jiang Original Paper 23 June 2013 Pages: 3749 - 3766
Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study Mehdi D. EsrafiliMohammad Solimannejad Original Paper 23 June 2013 Pages: 3767 - 3777
Structural and phylogenetic basis for the classification of group III phospholipase A2 Gururao HariprasadAlagiri SrinivasanReema Singh Original Paper 23 June 2013 Pages: 3779 - 3791
NH3 on a BC3 nanotube: effect of doping and decoration of aluminum Ali Ahmadi PeyghanMohammad Bigdeli TabarJamal Kakemam Original Paper 23 June 2013 Pages: 3793 - 3798
Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate Gonzalo A. JañaEduardo J. Delgado Original Paper 23 June 2013 Pages: 3799 - 3803
Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe Qing-Fang LiGe HuWen-Jiang Feng Original Paper 25 June 2013 Pages: 3805 - 3812
Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene Cheng-Da WuTe-Hua FangYu-Lun Feng Original Paper 25 June 2013 Pages: 3813 - 3819
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides Na ChengYongjun LiuChengbu Liu Original Paper 25 June 2013 Pages: 3821 - 3829
Effects of protein binding on a lipid bilayer containing local anesthetic articaine, and the potential of mean force calculation: a molecular dynamics simulation approach Sepideh Amjad-IranaghAbbas YousefpourHamid Modarress Original Paper 25 June 2013 Pages: 3831 - 3842
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde Maziar NoeiAli Ahmadi Peyghan Original Paper 26 June 2013 Pages: 3843 - 3850
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism Yunsheng XueYouguang ZhengYi Liu Original Paper 26 June 2013 Pages: 3851 - 3862
Homology modeling and structural comparison of leucine rich repeats of toll like receptors 1-10 of ruminants Anandan SwathiGopal Dhinakar RajKrishnaswamy Gopalan Tirumurugaan Original Paper 28 June 2013 Pages: 3863 - 3874
Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells Shanshan TangBinbin TangRuifa Jin Original Paper 03 July 2013 Pages: 3875 - 3881
Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model Changjun ZhouCaixia HouXiaopeng Wei Original Paper 04 July 2013 Pages: 3883 - 3891
Molecular dynamics simulations of void defects in the energetic material HMX Xiao Hui DuanWen Peng LiXiao Qing Zhou Original Paper 05 July 2013 Pages: 3893 - 3899
An information-theoretic classification of amino acids for the assessment of interfaces in protein–protein docking Christophe JardinArno G. StefaniHeinrich Sticht Original Paper 05 July 2013 Pages: 3901 - 3910
Screening of different computational models for the preparation of sol–gel imprinted materials Elmer-Rico E. Mojica Original Paper 06 July 2013 Pages: 3911 - 3923
Temperature dependence of the polarization and the dielectric constant near the paraelectric-ferroelectric transitions in BaTiO3 H. YurtsevenA. Kiraci Original Paper 06 July 2013 Pages: 3925 - 3930
Equilibrium and folding simulations of NS4B H2 in pure water and water/2,2,2-trifluoroethanol mixed solvent: examination of solvation models Man GuoYe Mei Original Paper 07 July 2013 Pages: 3931 - 3939
Fluorination of BC3 nanotubes: DFT studies Ali Ahmadi PeyghanMaziar Noei Original Paper 07 July 2013 Pages: 3941 - 3946
Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM) Ewa D. RaczyńskaBeata Kamińska Original Paper Open access 07 July 2013 Pages: 3947 - 3960
Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid–base interactions Francisco MéndezJulio A. AlonsoArlette Richaud Original Paper 07 July 2013 Pages: 3961 - 3967