Computational study on new natural polycyclic compounds of H1N1 influenza virus neuraminidase Ye WangDi WuXuexun Fang Original Paper 27 January 2012 Pages: 3445 - 3453
A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals Gül Altınbaş ÖzpınarFrank R. BeierleinTimothy Clark Original Paper 27 January 2012 Pages: 3455 - 3466
Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties Tao WeiJianzhang WuHeming Xiao Original Paper 27 January 2012 Pages: 3467 - 3479
Characteristics of beryllium bonds; a QTAIM study K. Eskandari Original Paper 28 January 2012 Pages: 3481 - 3487
Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2 + 2 + 1] cycloadditions of 3-allyloxy-1-propynylphosphonates Qingxi MengMing Li Original Paper 02 February 2012 Pages: 3489 - 3499
Density functional study on the derivatives of purine Wei-Jie ChiLu-Lin LiHai-Shun Wu Original Paper 27 January 2012 Pages: 3501 - 3506
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction Anil BodaSk. Musharaf AliSandip K. Ghosh Original Paper 10 February 2012 Pages: 3507 - 3522
Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine—DFT studies Ewa D. RaczyńskaKatarzyna KolczyńskaTomasz M. Stępniewski Original Paper 11 February 2012 Pages: 3523 - 3533
Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study Morteza MoradiAli Ahmadi PeyghanMohammad Kamfiroozi Original Paper 11 February 2012 Pages: 3535 - 3540
Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study Dheeraj Kumar SinghBirendra Pratap AsthanaSunil Kumar Srivastava Original Paper 11 February 2012 Pages: 3541 - 3552
Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be+ (n = 1-8) clusters: comparison with pure gold clusters Peng ShaoXiao-Yu KuangSu-Juan Wang Original Paper 14 February 2012 Pages: 3553 - 3562
Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study Hedieh TorabifardAlireza Fattahi Original Paper 14 February 2012 Pages: 3563 - 3576
Theoretical studies on all-metal binuclear sandwich-like complexes M2(η4-E4)2 (M=Al, Ga, In; E=Sb, Bi) Congzhi WangXiuhui ZhangQianshu Li Original Paper 16 February 2012 Pages: 3577 - 3586
Spectroscopic investigation and hydrogen-bonding analysis of triazinones Devadhas Arul DhasIsaac Hubert JoeSreedharan Balachandran Original Paper 17 February 2012 Pages: 3587 - 3608
Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations Ahmad IrfanAbdullah G. Al-SehemiAbdullah M. Asiri Original Paper 17 February 2012 Pages: 3609 - 3615
Toward a better understanding of the interaction between TGF-β family members and their ALK receptors Valentina RomanoDomenico RaimondoLucia Falcigno Original Paper 22 February 2012 Pages: 3617 - 3625
Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model Ferenc BillesIldikó Mohammed-ZieglerHans Mikosch Original Paper 22 February 2012 Pages: 3627 - 3637
Homology modeling of the human 5-HT1A, 5-HT2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation Beow Keat YapMichael J. C. BuckleStephen W. Doughty Original Paper 22 February 2012 Pages: 3639 - 3655
Theoretical study of two-photon absorption properties and up-conversion efficiency of new symmetric organic π-conjugated molecules for photovoltaic devices Zhong HuVedbar S. KhadkaXingzhong Yan Original Paper 23 February 2012 Pages: 3657 - 3667
3D-QSAR study of Chk1 kinase inhibitors based on docking Lingzhou ZhaoYongjuan LiuHuabei Zhang Original Paper 25 February 2012 Pages: 3669 - 3694
Density functional calculations for a high energy density compound of formula C6H6−n (NO2) n Wei-Jie ChiLu-Lin LiHai-Shun Wu Original Paper 01 March 2012 Pages: 3695 - 3704
Molecular docking studies of protein-nucleotide complexes using MOLSDOCK (mutually orthogonal Latin squares DOCK) Shankaran Nehru VijiNagarajan BalajiNamasivayam Gautham Original Paper 01 March 2012 Pages: 3705 - 3722
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations Vinayak DeshmukhShyi-Long LeeAjay Chaudhari Original Paper 06 March 2012 Pages: 3723 - 3729
Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z Guodong HuLiao Y. ChenJihua Wang Original Paper 06 March 2012 Pages: 3731 - 3741
Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations Jayshree K. KhedkarKrishna K. JagtapShridhar P. Gejji Original Paper 01 March 2012 Pages: 3743 - 3750
Odd-electron molecular theory of graphene hydrogenation Elena F. ShekaNadezhda A. Popova Original Paper 07 March 2012 Pages: 3751 - 3768
Local and global effects of Mg2+ on Ago and miRNA-target interactions Zhi MaZhenghua XueYonghua Wang Original Paper 07 March 2012 Pages: 3769 - 3781
Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis Jin TaoGuirong ZhangShugui Cao Original Paper 07 March 2012 Pages: 3783 - 3792
Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study Xian-Yong PangJuan-Juan WangGui-Chang Wang Original Paper 07 March 2012 Pages: 3793 - 3804
Role of wobble base pair geometry for codon degeneracy: purine-type bases at the anticodon wobble position Gunajyoti DasR. H. Duncan Lyngdoh Original Paper 08 March 2012 Pages: 3805 - 3820
The degradation mechanism of phenol induced by ozone in wastes system Sun YouminRen XiaohuaZhang Guiqin Original Paper 09 March 2012 Pages: 3821 - 3830
In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists Guanglin KuangGuoping HuYun Tang Original Paper 09 March 2012 Pages: 3831 - 3845
Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB Lihua DongJunyou ShiYongjun Liu Original Paper 11 March 2012 Pages: 3847 - 3856
First principles studies of the graphene-phenol interactions José M. Galicia HernándezErnesto Chigo AnotaGregorio Hernández Cocoletzi Original Paper 14 March 2012 Pages: 3857 - 3866
A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition Hongxia DuanWeiwei ZhangShuhui Jin Original Paper 17 March 2012 Pages: 3867 - 3875
Targeting imidazoline site on monoamine oxidase B through molecular docking simulations Fernanda Pretto MoraesWalter Filgueira de Azevedo Jr Original Paper 17 March 2012 Pages: 3877 - 3886
Architectures, electronic structures, and stabilities of Cu-doped Ge n clusters: density functional modeling Debashis Bandyopadhyay Original Paper 17 March 2012 Pages: 3887 - 3902
Molecular modeling and computational simulation of the photosystem-II reaction center to address isoproturon resistance in Phalaris minor Durg Vijay SinghShikha AgarwalKrishna Misra Original Paper 17 March 2012 Pages: 3903 - 3913
Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B Jian-Guo ZhangKun WangZun-Ning Zhou Original Paper 20 March 2012 Pages: 3915 - 3926
Insights from comprehensive multiple receptor docking to HDAC8 Michael BrunsteinerPavel A. Petukhov Original Paper 20 March 2012 Pages: 3927 - 3939
Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes Chanukorn TabtimsaiSomchai KeawwangchaiBanchob Wanno Original Paper 21 March 2012 Pages: 3941 - 3949
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools Indrani MitraAchintya SahaKunal Roy Original Paper 21 March 2012 Pages: 3951 - 3967
Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach Vipin KumarShyam KishorLavanya M. Ramaniah Original Paper 21 March 2012 Pages: 3969 - 3980
Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures Oxana V. KharissovaMario OsorioBoris I. Kharisov Original Paper 27 March 2012 Pages: 3981 - 3992
Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets Sameer HassanAbhimita DebnathLuke Elizabeth Hanna Original Paper 27 April 2012 Pages: 3993 - 4004
Erratum to: Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets Sameer HassanAbhimita DebnathLuke Elizabeth Hanna Erratum 05 July 2012 Pages: 4005 - 4005