Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations Sebastián AndujarFernando SuvireRicardo D. Enriz Original Paper 27 April 2011 Pages: 419 - 431
Triethanolammonium acetate as a multifunctional ionic liquid in the palladium-catalyzed green Heck reaction Zorica D. PetrovićSvetlana MarkovićDušica Simijonović Original Paper 03 May 2011 Pages: 433 - 440
Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations Afraa SiamAndrea BrancaleClaire Simons Original Paper 04 May 2011 Pages: 441 - 453
Geometric distortions on a three-coordinated T1 Cu site model as a potential strategy to modulate redox potential. A theoretical study Hugo Vázquez-LimaPatricia GuadarramaClaudia Martínez-Anaya Original Paper 04 May 2011 Pages: 455 - 466
Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv Luís Fernando Saraiva Macedo TimmersRodrigo Gay DucatiWalter Filgueira de Azevedo Jr. Original Paper 04 May 2011 Pages: 467 - 479
Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation Smriti SharmaPradipta Bandyopadhyay Original Paper 04 May 2011 Pages: 481 - 492
Study of the interaction between 8-azaguanine and bovine serum albumin using optical spectroscopy and molecular modeling methods Qiao-Ling GongXin-Gen HuXin-Hua Li Original Paper 04 May 2011 Pages: 493 - 500
In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV Hao-Jen HsuWolfgang B. Fischer Original Paper 04 May 2011 Pages: 501 - 514
A Curtin–Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies Javier RamosSonia MartínezJavier Martínez-Salazar Original Paper 04 May 2011 Pages: 515 - 523
Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study Tuanjai SomboonMatthew Paul GleesonSupa Hannongbua Original Paper 04 May 2011 Pages: 525 - 531
Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium Takahiro OhkuboKoh KidenaAkihiro Ohira Original Paper 04 May 2011 Pages: 533 - 540
σ-Holes, π-holes and electrostatically-driven interactions Jane S. MurrayPat LanePeter Politzer Original Paper 04 May 2011 Pages: 541 - 548
Instability of C60 fullerene interacting with lipid bilayer Duangkamon BaowanBarry J. CoxJames M. Hill Original Paper 04 May 2011 Pages: 549 - 557
Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity Peng JinYongsheng ChenZhongfang Chen Original Paper 06 May 2011 Pages: 559 - 568
Multiple receptor conformation docking and dock pose clustering as tool for CoMFA and CoMSIA analysis – a case study on HIV-1 protease inhibitors Sree Kanth SivanVijjulatha Manga Original Paper 06 May 2011 Pages: 569 - 582
An important factor in relation to shock-induced chemistry: resonance energy Bisheng TanRufang PengShijin Chu Original Paper 06 May 2011 Pages: 583 - 589
On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis Ernesto Chigo AnotaHeriberto Hernández Cocoletzi Original Paper 06 May 2011 Pages: 591 - 596
A DFT study of aminonitroimidazoles P. RaviGirish M. GoreArun K. Sikder Original Paper 07 May 2011 Pages: 597 - 605
An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation Christoph Kuhn Original Paper Open access 11 May 2011 Pages: 607 - 609
Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate Lilia Serrato-VillegasMarco GalloDaniel Glossman-Mitnik Original Paper 11 May 2011 Pages: 611 - 621
Polaron binding energy in polymers: poly[methyl(phenyl)silylene] Juraj NožárStanislav NešpůrekJakub Šebera Original Paper 11 May 2011 Pages: 623 - 629
Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study Nihar R. Jena Original Paper 11 May 2011 Pages: 631 - 644
Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study Hu-Jun XieQun-Fang LeiWen-Jun Fang Original Paper 12 May 2011 Pages: 645 - 652
Protein-protein docking on molecular models of Aspergillus niger RNase and human actin: novel target for anticancer therapeutics Ravi Kumar GundampatiRajasekhar ChikatiMira Debnath Das Original Paper 12 May 2011 Pages: 653 - 662
Ab initio parameterization of YFF1, a universal force field for drug-design applications Olexandr Ya YakovenkoYvonne Y. LiSteven J. M. Jones Original Paper 12 May 2011 Pages: 663 - 673
Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors Hsin-Yuan WeiGuan-Ju ChenThy-Hou Lin Original Paper 12 May 2011 Pages: 675 - 692
Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors Ravi Shekar AnanthulaMuttineni RavikumarM. N. S. Pavan Kumar Original Paper 12 May 2011 Pages: 693 - 708
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis M. RameshPrasad V. Bharatam Original Paper 12 May 2011 Pages: 709 - 720
Signal mass and Ca2+ kinetics in local calcium events: a modeling study Irina BaranConstanta GaneaIoana Teodora Tofolean Original Paper 12 May 2011 Pages: 721 - 736
Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters Debashis Bandyopadhyay Original Paper 13 May 2011 Pages: 737 - 749
Theoretical study of the hydroboration reaction of cyclopropane with borane Satya Prakash SinghPompozhi Protasis Thankachan Original Paper 15 May 2011 Pages: 751 - 754
Identification of new potential Mycobacterium tuberculosis shikimate kinase inhibitors through molecular docking simulations Carolina Pasa ViannaWalter F. de Azevedo Jr. Original Paper 19 May 2011 Pages: 755 - 764
A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole Angeles Peña-GallegoJesús Rodríguez-OteroEnrique M. Cabaleiro-Lago Original Paper 20 May 2011 Pages: 765 - 770
Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals Muthusivarajan RajarajeswariKombiah IyakuttiYoshiyuki Kawazoe Original Paper 20 May 2011 Pages: 771 - 781
Density functional theory study of small nickel clusters Satyender GoelArtem E. Masunov Original Paper 20 May 2011 Pages: 783 - 790
Effect of the methylation of uracil and/or glycine on their mutual interaction Hongqi AiDejie LiJijun Feng Original Paper 20 May 2011 Pages: 791 - 802
Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin Jie-hua ShiZuo-jing DingYing Hu Original Paper 20 May 2011 Pages: 803 - 813
XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability Nuria A. Illán-CabezaTomás Peña-RuizMiguel N. Moreno-Carretero Original Paper 27 May 2011 Pages: 815 - 824
Four-component pharmacophore model for endomorphins toward μ opioid receptor subtypes Yng-Ching WuTim JaglinskiChi-Chuan Hwang Original Paper 27 May 2011 Pages: 825 - 834