Deformation density and energy decomposition to describe interactions between (η5-C5H5)M and highly reactive molecules C4H4 and (C3H3)− Masoumeh MousaviAli H. Pakiari Original Paper 13 August 2014 Article: 2418
On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules Annia GalanoAdriana Pérez-GonzálezJorge Rafael León-Carmona Original Paper 14 August 2014 Article: 2412
Computational approaches for evaluating the effect of sequence variations and the intrinsically disordered C-terminal region of the Helicobacter pylori CagA protein on the interaction with tyrosine kinase Src Paula DelgadoNatalia PeñarandaCarlos Jaramillo Original Paper 14 August 2014 Article: 2406
Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods Jussara A. DurãesDemétrio A. da Silva FilhoJoão B. L. Martins Original Paper 13 August 2014 Article: 2405
Dual-inhibitors of STAT5 and STAT3: studies from molecular docking and molecular dynamics simulations Shengjuan ShaoRilei YuYanni Li Original Paper 07 August 2014 Article: 2399
Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water Riccardo SpeziaYannick JeanvoineRodolphe Vuilleumier Original Paper 03 August 2014 Article: 2398
Charge localization and charge transfer in the Bebq2 monomer and dimer Andrei A. SafonovAlexander A. Bagaturyants Original Paper 09 August 2014 Article: 2397
External electric field effects on the mechanical properties of the αβ-tubulin dimer of microtubules: a molecular dynamics study H. R. SaeidiA. LohrasebiK. Mahnam Original Paper 06 August 2014 Article: 2395
Sodium binding to hH3R and hH4R — a molecular modeling study Hans-Joachim WittmannRoland SeifertAndrea Strasser Original Paper 07 August 2014 Article: 2394
Silver- and gold-mediated nucleobase bonding Paulo H. AcioliSudha Srinivas Original Paper 10 August 2014 Article: 2391
Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene Eduardo ChamorroPablo RuizMario Duque-Noreña Original Paper 06 August 2014 Article: 2390
De novo tertiary structure prediction using RNA123—benchmarking and application to Macugen Emma S. E. ErikssonLokesh JoshiLeif A. Eriksson Original Paper 10 August 2014 Article: 2389
Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules S. N. DerrarM. Sekkal-RahalM. Springborg Original Paper 05 August 2014 Article: 2388
Methyl-methoxylpyrrolinone and flavinium nucleus binding signatures on falcipain-2 active site Olaposi I. Omotuyi Original Paper 06 August 2014 Article: 2386
Probing the structural and electronic properties of bimetallic chromium-gold clusters Cr m Au n (m + n ≤ 6): comparison with pure chromium and gold clusters Peng LuGuang-Hua LiuXiao-Yu Kuang Original Paper 01 August 2014 Article: 2385
Spectroscopic and quantum mechanical investigation of N,N′-bisarylmalonamides: solvent and structural effects Violeta M. ArsovskiBojan Đ. BožićDušan Ž. Mijin Original Paper 14 August 2014 Article: 2384
Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base Antonio Moreira de Cerqueira SobrinhoMicael Dias de AndradeLuiz Augusto Carvalho Malbouisson Original Paper 08 August 2014 Article: 2382
Unzipping of neuronal snare protein with steered molecular dynamics occurs in three steps Mustafa TekpinarWenjun Zheng Original Paper 31 July 2014 Article: 2381
Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations Niran AeksiriNapat SongtaweeKiattawee Choowongkomon Original Paper 30 July 2014 Article: 2380
Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine Junqing YangXuedong GongGuixiang Wang Original Paper 20 July 2014 Article: 2379
Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin Rody Soto-RojoJesús Baldenebro-LópezDaniel Glossman-Mitnik Original Paper 25 July 2014 Article: 2378
Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s Chaofu Wu Original Paper 02 August 2014 Article: 2377
Role of pH in structural changes for Pin1 protein: an insight from molecular dynamics study Yu WangLei XiLin-Fang Du Original Paper 17 July 2014 Article: 2376
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations Mateus M. FerrerYuri V. B. de SantanaJulio R. Sambrano Original Paper 01 August 2014 Article: 2375
Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate Chao ZhangYongzhong JiaKai Hong Original Paper 17 July 2014 Article: 2374
Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces Andrea Michalkova ScottElizabeth A. BurnsFrances C. Hill Original Paper 17 July 2014 Article: 2373
The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties Rommel B. VianaAlbérico B. F. da Silva Original Paper 19 July 2014 Article: 2372
Tunable electronic properties of ultra-thin boron-carbon-nitrogen heteronanotubes for various compositions Yue WangGang HuangQingyi Shao Original Paper 17 July 2014 Article: 2371
Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube Hui LiJianfen F. FanXiliang L. Yan Original Paper 01 August 2014 Article: 2370
A study of the interaction between HIV-1 protease and C 2-symmetric inhibitors by computational methods Shuhua ShiGuodong HuJihua Wang Original Paper 15 July 2014 Article: 2369
Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin Julien PilméEleonora LuppiAurélien de la Lande Original Paper 25 July 2014 Article: 2368
Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one Alicja NowaczykMarcin KowielRoman Lesyk Original Paper Open access 15 July 2014 Article: 2366
Study of interaction of human serum albumin with curcumin by NMR and docking Durg Vijay SinghSantosh Kumar BhartiKrishna Misra Original Paper 17 July 2014 Article: 2365
Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study Chandrabose SelvarajJeyachandran SivakamavalliSanjeev Kumar Singh Original Paper 20 July 2014 Article: 2364
Hydrogen bond coupling in sodium dihydrogen triacetate Ashour A. AhmedRifaat H. HilalMohamed F. Shibl Original Paper 20 July 2014 Article: 2363
Is 1-nitro-1-triazene a high energy density material? Weijie ChiTing YanButong Li Original Paper 19 July 2014 Article: 2362
Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride Moyocoyani Molina-EspírituRodolfo O. EsquivelCatalina Soriano-Correa Original Paper 03 August 2014 Article: 2361
Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework Éderson D’M. CostaNelson H. T. LemesJoão P. Braga Original Paper 02 August 2014 Article: 2360
Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics Zoran MiličevićSiewert J. MarrinkDavid M. Smith Original Paper 08 August 2014 Article: 2359
Evidence supporting the existence of a NUPR1-like family of helix-loop-helix chromatin proteins related to, yet distinct from, AT hook-containing HMG proteins Raul UrrutiaGabriel VelezJuan Iovanna Original Paper Open access 24 July 2014 Article: 2357
Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide Borys Ośmiałowski Original Paper Open access 15 July 2014 Article: 2356
Spin-orbit splitting for inner-shell 2p states Alexandre B. Rocha Original Paper 17 July 2014 Article: 2355
Theoretical approach to the innovative mutation of naphthalene 1,2-dioxygenase: a molecular dynamics and docking study Vito LibrandoMatteo Pappalardo Original Paper 30 July 2014 Article: 2354
Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects? Tadeusz M. KrygowskiWojciech P. Oziminski Original Paper 17 July 2014 Article: 2352
Driving and retarding forces in a chemical reaction Peter PolitzerJane S. MurrayPablo Jaque Original Paper 19 July 2014 Article: 2351
A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid Vincent TognettiAgathe BoulangéLaurent Joubert Original Paper 20 July 2014 Article: 2342
Structural insights into selective agonist actions of tamoxifen on human estrogen receptor alpha Sandipan ChakrabortyPradip Kumar Biswas Original Paper 25 July 2014 Article: 2338
Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane Xueli ZhangXuedong Gong Original Paper 05 August 2014 Article: 2327
A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions Adam LiwoMaciej BaranowskiBartłomiej Zaborowski Original Paper Open access 15 July 2014 Article: 2306