In Silico sequence analysis and molecular modeling of the three-dimensional structure of DAHP synthase from Pseudomonas fragi Satya TapasGirijesh Kumar PatelShailly Tomar Original Paper 03 June 2010 Pages: 621 - 631
Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl Nnabuk Okon EddyBenedict I. Ita Original Paper 04 June 2010 Pages: 633 - 647
First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device Zhuxia ZhangHusheng JiaBingshe Xu Original Paper 05 June 2010 Pages: 649 - 655
Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme Legesse AdanePrasad V. Bharatam Original Paper 05 June 2010 Pages: 657 - 667
Theoretical investigation of reactivities of amines in the N-nitrosation reactions by N2O3 Zhi SunYong Dong LiuRugang Zhong Original Paper 06 June 2010 Pages: 669 - 680
Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters Shao-peng WeiZhi-qin JiWen-jun Wu Original Paper 08 June 2010 Pages: 681 - 693
Covalent hybridization of CNT by thymine and uracil: A computational study Mahmoud MirzaeiHamid R. KalhorNasser L. Hadipour Original Paper 08 June 2010 Pages: 695 - 699
Computational characterization of sodium selenite using density functional theory Diana Barraza-JiménezManuel Alberto Flores-HidalgoDaniel Glossman-Mitnik Original Paper 09 June 2010 Pages: 701 - 708
Dielectric and conformal studies of 1-propanol and 1-butanol in methanol Baliram LoneVinjanmpaty Madhurima Original Paper 09 June 2010 Pages: 709 - 719
Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations Li ZhaoXue-Mei DuanZe-Sheng Li Original Paper 10 June 2010 Pages: 721 - 726
Dynamical insight into Caenorhabditis elegans eIF4E recognition specificity for mono-and trimethylated structures of mRNA 5′ cap Katarzyna Ruszczyńska-BartnikMaciej MaciejczykRyszard Stolarski Original Paper Open access 10 June 2010 Pages: 727 - 737
Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure Takahiro OhkuboKoh KidenaAkihiro Ohira Original Paper 11 June 2010 Pages: 739 - 755
Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; Y=F, Cl, Br) complexes Xiaoyan LiYanli ZengLingpeng Meng Original Paper 12 June 2010 Pages: 757 - 767
Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability Matthew Paul GleesonSongpon DeechongkitSomsak Ruchirawat Original Paper 12 June 2010 Pages: 769 - 775
Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach Santanab GiriArindam ChakrabortyPratim Kumar Chattaraj Original Paper 16 June 2010 Pages: 777 - 784
Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation Zabiollah Bolboli NojiniAmir Abbas RafatiSepideh Samiee Original Paper 18 June 2010 Pages: 785 - 794
Studying the mechanism that enables paullones to selectively inhibit glycogen synthase kinase 3 rather than cyclin-dependent kinase 5 by molecular dynamics simulations and free-energy calculations Quan ChenWei CuiMingjuan Ji Original Paper 19 June 2010 Pages: 795 - 803
Triplet fluoranthenes: Aromaticity versus unpaired electrons Svetlana MarkovićJelena ĐurđevićIvan Gutman Original Paper 20 June 2010 Pages: 805 - 810
Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions Lucyna FirlejBogdan KuchtaCarlos Wexler Original Paper 22 June 2010 Pages: 811 - 816
Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA2 inhibitors Preethi BadrinarayanP. SrivaniG. Narahari Sastry Original Paper 23 June 2010 Pages: 817 - 831
Computational design of a lipase for catalysis of the Diels-Alder reaction Mats LinderAnders HermanssonTore Brinck Original Paper 24 June 2010 Pages: 833 - 849
Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of \( {\Psi^{\rm{\alpha }}} - {\hbox{ETO}} \) using auxiliary functions Israfil I. GuseinovErcan Sahin Original Paper 25 June 2010 Pages: 851 - 856
Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation Piotr BorowskiRyszard GawineckiAgnieszka Brzyska Original Paper Open access 01 July 2010 Pages: 857 - 868
Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis Rituraj PurohitVidya RajendranRao Sethumadhavan Original Paper 01 July 2010 Pages: 869 - 877
Theoretical study on the aromaticity from d-AOs in cationic X 3 + (X = Sc, Y, La) clusters Xian Xing ChiXing Zhan Lin Original Paper 01 July 2010 Pages: 879 - 888
Solvation free energies of glutamate and its metal complexes: A computer simulation study Sepideh KetabiHaleh Hashemi HaeriSeyed Majid Hashemianzadeh Original Paper 01 July 2010 Pages: 889 - 898
Allosteric transition and binding of small molecule effectors causes curvature change in central β-sheets of selected enzymes Ellen TolonenBrenda BuenoBoguslaw Stec Original Paper 03 July 2010 Pages: 899 - 911
Theoretical study on interactions of β-cyclodextrin with helicobacter pylori eradicating agent (TG44) Xin JinXueye WangLing Yi Original Paper 07 July 2010 Pages: 913 - 920