Structural and functional alterations of myoglobin by glucose-protein interactions Yong YouFang LiuYing-Wu Lin Original Paper 03 July 2014 Article: 2358
Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique Ni-Na GeYong-Kai WeiGuang-Fu Ji Original Paper 28 June 2014 Article: 2350
Hydrogen bonding analysis of phosphoric acid–N,N-dimethylformamide mixtures Irina V. FedorovaLiubov P. SafonovaMichael G. Kiselev Original Paper 27 June 2014 Article: 2349
Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway Manga VijjulathaYamini LingalaRaviRaja Tejaswi Merugu Original Paper 29 June 2014 Article: 2348
Understanding the domino retro [3+2] cycloaddition/cyclization reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study Hatem LayebAbdelmalek Khorief NacereddineLuis R. Domingo Original Paper 09 July 2014 Article: 2347
Modeling the selectivity of indoor pollution gases over N2 on covalent organic frameworks Wenliang LiYujia PangJingping Zhang Original Paper 01 July 2014 Article: 2346
Influence of different free radicals on scavenging potency of gallic acid Jelena ĐorovićJasmina M. Dimitrić MarkovićZoran Marković Original Paper 26 June 2014 Article: 2345
Computational and experimental studies on the triplet states of various N-substituted 4,5,6,7-tetrachlorophthalimides Anne-Marie KeltererAsim ManshaGünter Grampp Original Paper 04 July 2014 Article: 2344
Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO) Wei-Peng LaiPeng LianZhong-Xue GE Original Paper 01 July 2014 Article: 2343
A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na+⋯benzonitrile⋯H2O ternary complex Guang-ming ZhaoYu-cun LiuFu-de Ren Original Paper 09 July 2014 Article: 2341
Homology modeling and protein engineering of alkane monooxygenase in Burkholderia thailandensis MSMB121: in silico insights Chakresh Kumar JainMoney GuptaSanjeev Kumar Sharma Original Paper 03 July 2014 Article: 2340
In silico identification, structural characterization, and phylogenetic analysis of MdesDEF-2: a novel defensin from the Hessian fly, Mayetiola destructor William F. PortoGuilherme M. FensterseiferOctavio L. Franco Original Paper 25 June 2014 Article: 2339
Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps Rogelio A. Delgado AlfaroZeferino Gomez-SandovalLiliana Mammino Original Paper 11 July 2014 Article: 2337
A DFT study on the adsorption of benzodiazepines to vermiculite surfaces A. J. Palace CarvalhoA. V. DordioJ. P. Prates Ramalho Original Paper 11 July 2014 Article: 2336
The mechanistic study of the hydroxyl radical reaction with trans-2-chlorovinyldichloroarsine Wanqiao ZhangXiaodi GuoHao Sun Original Paper 10 July 2014 Article: 2335
Interdomain communication in the endonuclease/motor subunit of type I restriction-modification enzyme EcoR124I Dhiraj SinhaKatsiaryna ShamayevaRüdiger Ettrich Original Paper 28 June 2014 Article: 2334
Core–valence correlation effects on IR calculations: the BF3 and BCl3 cases Wagner E. RichterArnaldo F. SilvaRoy E. Bruns Original Paper 20 June 2014 Article: 2333
Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X Sérgio E. GalembeckF. Matthias BickelhauptEduardo Galembeck Original Paper 26 June 2014 Article: 2332
EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations Matthias HennemannTimothy Clark Software Report 20 June 2014 Article: 2331
Binding-competent states for L-arginine in E. coli arginine repressor apoprotein Saurabh Kumar PandeyDavid ŘehaRüdiger Ettrich Original Paper 21 June 2014 Article: 2330
Biomimetic polymers of plant cutin: an approach from molecular modeling Miguel A. San-MiguelJaime OviedoJose Jesus Benitez Original Paper 05 July 2014 Article: 2329
Theoretical studies of separation of cis–trans isomers using dinuclear (Cu2+- and Zn2+-based) cryptates Sateesh BandaruNiall J. EnglishJ. M. D. MacElroy Original Paper 27 June 2014 Article: 2328
Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model Gang ChenWenyan ShiXuedong Gong Original Paper 24 June 2014 Article: 2326
Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells Ernesto López-ChávezYésica A. Peña-CastañedaArmando Cruz-Torres Original Paper 24 June 2014 Article: 2325
Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach Anish KumarK. Ramanathan Original Paper 21 June 2014 Article: 2324
Structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes Farideh HajiheidariHamed AbbasianMahnaz Mohammadi Original Paper 24 June 2014 Article: 2323
Industrial applications of in silico ADMET Bernd BeckTim Geppert Original Paper 28 June 2014 Article: 2322
Testing the sensitivities of noncognate inhibitors to varicella zoster virus thymidine kinase: implications for postherpetic neuralgia therapy with existing agents Lianjuan YangXiaohui MoFei Tan Original Paper 25 June 2014 Article: 2321
Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters Marina SánchezRita ProsmitiGerardo Delgado-Barrio Original Paper 20 June 2014 Article: 2320
Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study Pharit KamsriAuradee PunkvangPornpan Pungpo Original Paper 17 June 2014 Article: 2319
Indigo adsorption on a silicate surface: a theoretical density functional study Cristina IugaC. Ignacio Sainz-DíazAnnik Vivier-Bunge Original Paper 24 June 2014 Article: 2318
Potential energy function information from quantum phase shift using the variable phase method Nelson H. T. LemesJoão P. BragaÉderson D’M. Costa Original Paper 17 June 2014 Article: 2317
Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals Daniel Glossman-Mitnik Original Paper 04 July 2014 Article: 2316
A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu Wiliam F. da CunhaLuciano A. LealRicardo Gargano Original Paper 06 July 2014 Article: 2315
Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking Qing LiXiaoqiang HuangYushan Zhu Original Paper 17 June 2014 Article: 2314
Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells Hai-Bin LiJian-Zhao ZhangYun Geng Original Paper 25 June 2014 Article: 2309
Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rhn +, Rhn - ; n = 10-13] M. A. MoraM. A. Mora-Ramirez Original Paper 19 June 2014 Article: 2299
Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH 4, CH 4 ⋯ H 2 O, CH 4 ⋯ CHF 3, and H 2 O ⋯ CHF 3 dimers Wiliam F. CunhaRicardo GarganoJoão B. L. Martins Original Paper 18 June 2014 Article: 2298
Alternative analytical forms to model diatomic systems based on the deformed exponential function José Erinaldo da FonsêcaHeibbe Cristhian B. de OliveiraRicardo Gargano Original Paper 18 June 2014 Article: 2297
Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method Lei WangNingning LiHaojun Liang Original Paper 25 June 2014 Article: 2296
DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)Cn-2S)+ (n = 3-8) Mohamed Ali BenmensourSema Djennane-BousmahaAbdou Boucekkine Original Paper 17 June 2014 Article: 2295
Improved hybrid optimization algorithm for 3D protein structure prediction Changjun ZhouCaixia HouQiang Zhang Original Paper 11 July 2014 Article: 2289
Theoretical study on the reaction mechanism of carbaryl with OH radicals Shengmin SunKun ZhangHui Zhang Original Paper 17 June 2014 Article: 2288
The low-lying electronic states of ReB Antonio Carlos BorinJoão Paulo GobboCésar Augusto Milani Castro Original Paper 26 June 2014 Article: 2285
Partly saturated polyacene structures: a theoretical study Muammar El KhatibStefano EvangelistiGian Luigi Bendazzoli Original Paper 27 June 2014 Article: 2284
Theoretical studies on degradation mechanism for OH-initiated reactions with diuron in water system Xiaohua RenZhaojie CuiYoumin Sun Original Paper 20 June 2014 Article: 2280
Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide Piotr Cysewski Original Paper Open access 17 June 2014 Article: 2276
Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives Georgia M. A. JunqueiraFernando Sato Original Paper 17 June 2014 Article: 2275
Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations Simone Taioli Original Paper 18 June 2014 Article: 2260
Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study François ZielinskiPaul L. A. Popelier Original Paper 24 June 2014 Article: 2256