Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN Workalemahu Mikre BerhanuArtëm E. Masunov Original Paper 21 December 2010 Pages: 2423 - 2442
Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms Guillaume FayetPatricia RotureauCarlo Adamo Original Paper 21 December 2010 Pages: 2443 - 2453
A molecular dynamics study on opioid activities of biphalin molecule Jin-Yuan HsiehTzen-Yuh ChiangChi-Chuan Hwang Original Paper 23 December 2010 Pages: 2455 - 2464
Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations Dabo PanHuijun SunXiaojun Yao Original Paper 31 December 2010 Pages: 2465 - 2473
Quantum chemical studies on the aminopolynitropyrazoles Pasupala RaviGirish Mohan GoreArun Kanti Sikder Original Paper 31 December 2010 Pages: 2475 - 2484
The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study Maria Cristina DonnamariaJuan Roberto de Xammar Oro Original Paper 31 December 2010 Pages: 2485 - 2490
The influence of secondary interactions on complex stability and double proton transfer reaction in 2-[1H]-pyridone/2-hydroxypyridine dimers Borys OśmiałowskiRobert Dobosz Original Paper 31 December 2010 Pages: 2491 - 2500
Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study María Fernanda ZalazarNélida Maria Peruchena Original Paper 31 December 2010 Pages: 2501 - 2511
Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods Chunhua LuFangfang JinYun Tang Original Paper 04 January 2011 Pages: 2513 - 2523
Homology model and docking studies on porcine β2 adrenoceptor: description of two binding sites Marvin A. Soriano-UrsúaJosé Correa-BasurtoAlberto J. Kaumann Original Paper 04 January 2011 Pages: 2525 - 2538
Light activation of the isomerization and deprotonation of the protonated Schiff base retinal Carlos Kubli-GarfiasKarim Salazar-SalinasJorge M. Seminario Original Paper 05 January 2011 Pages: 2539 - 2547
Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ Vinícius G. MaltarolloPaula Homem-de-MelloKáthia M. Honorio Original Paper 05 January 2011 Pages: 2549 - 2558
In silico study on the substrate binding manner in human myo-inositol monophosphatase 2 Seisuke FujitaTetsuo OhnishiNorihisa Fujita Original Paper 07 January 2011 Pages: 2559 - 2567
Sensitivity and the available free space per molecule in the unit cell Miroslav PospíšilPavel VávraPeter Politzer Original Paper 13 January 2011 Pages: 2569 - 2574
Mechanistic study of the structure–activity relationship for the free radical scavenging activity of baicalein Zoran S. MarkovićJasmina M. Dimitrić MarkovićNenad Filipović Original Paper 13 January 2011 Pages: 2575 - 2584
AM1* parameters for palladium and silver Hakan KayiTimothy Clark Original Paper 13 January 2011 Pages: 2585 - 2600
SWIFT MODELLER: A JAVA based GUI for molecular modeling Abhinav MathurShankaracharyaAmbarish S. Vidyarthi Original Paper 22 January 2011 Pages: 2601 - 2607
Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology Zhengguo HuangYumei DaiHongke Wang Original Paper 22 January 2011 Pages: 2609 - 2621
DFT and MP2 investigations of L-proline and its hydrated complexes Xiao-Jun LiZhi-Jian ZhongHai-Zhen Wu Original Paper 25 January 2011 Pages: 2623 - 2630
Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study Natália de Farias SilvaJerônimo LameiraCláudio Nahum Alves Original Paper 25 January 2011 Pages: 2631 - 2638
The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme—a theoretical study Balázs JójártMilán SzőriBéla Viskolcz Original Paper 25 January 2011 Pages: 2639 - 2649
Studies on filarial GST as a target for antifilarial drug development—in silico and in vitro inhibition of filarial GST by substituted 1,4-naphthoquinones Nisha MathewLakshmy SrinivasanKalyanasundaram Muthuswamy Original Paper 26 January 2011 Pages: 2651 - 2657
Density functional theory study of the potassium complexation of an unsymmetrical 1,3-alternate calix[4]-crown-5-N-azacrown-5 bearing two different crown rings Xiaoyan ZhengXueye WangDan Ouyang Original Paper 26 January 2011 Pages: 2659 - 2668
Trajectory NG: portable, compressed, general molecular dynamics trajectories Daniel SpångbergDaniel S. D. LarssonDavid van der Spoel Original Paper 26 January 2011 Pages: 2669 - 2685
Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids Hari Ji SinghUttama Mukherjee Original Paper 29 January 2011 Pages: 2687 - 2692
A comparative study of HIV-1 and HTLV-I protease structure and dynamics reveals a conserved residue interaction network Pia RückerAnselm H. C. HornHeinrich Sticht Original Paper 29 January 2011 Pages: 2693 - 2705
Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring Jong-Hoon KimJee Woong LimKyoung Tai No Short Comment 07 January 2011 Pages: 2707 - 2716
In silico study of the inhibition of DNA polymerase by a novel catalpol derivative Osvaldo A. MartinHugo A. GarroCarlos E. Tonn Short Comment 13 January 2011 Pages: 2717 - 2723