Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain Geoffrey M. GrayNing MaArjan van der Vaart Original Paper 01 March 2017 Article: 98
Conformation analysis of a novel fluorinated chalcone Paulo S. Carvalho JrJean M. F. CustodioHamilton B. Napolitano Original Paper 01 March 2017 Article: 97
Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase Anna PanekAlina ŚwizdorJarosław J. Panek Original Paper Open access 01 March 2017 Article: 96
Diel oscillation in the optical activity of carotenoids in the absorption spectrum of Nannochloropsis Gabriela C. PossaHugo SantanaLuiz F. Roncaratti Original Paper 28 February 2017 Article: 95
Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures Sunil GhimireNarayan Prasad Adhikari Original Paper 28 February 2017 Article: 94
First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals Ria Sinha RoyAvijit MondalPrasanta K. Nandi Original Paper 28 February 2017 Article: 93
Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor Sabahuddin AhmadMohammad Imran Siddiqi Original Paper 24 February 2017 Article: 92
Structural dependence of MEH-PPV chromism in solution Carlos E. T. de MagalhãesRanylson M. L. SavedraMelissa F. Siqueira Original Paper 24 February 2017 Article: 91
Theoretical calculation of polarizability isotope effects Félix MoncadaRoberto Flores-MorenoAndrés Reyes Original Paper 22 February 2017 Article: 90
Polaron stability in oligoacene crystals Marcelo Lopes Pereira JuniorLuiz Antonio Ribeiro Junior Original Paper 22 February 2017 Article: 89
Investigation of the encapsulation of metal cations (Cu2+, Zn2+, Ca2+ and Ba2+) by the dipeptide Phe–Phe using natural bond orbital theory and molecular dynamics simulation Snehasis BhuniaAjeet SinghAnimesh K. Ojha Original Paper 22 February 2017 Article: 88
The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations Rhuiago M. de OliveiraLuiz F. RoncarattiRicardo Gargano Original Paper 21 February 2017 Article: 87
Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations Nadezhda A. AndreevaVitaly V. Chaban Original Paper 20 February 2017 Article: 86
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors Fabian E. OlazaránCarlos A. García-PérezGildardo Rivera Original Paper 18 February 2017 Article: 85
Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes Alexander A. Kantardjiev Software Report 18 February 2017 Article: 84
Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride Quanyu WangZhuan JiBo Han Original Paper 17 February 2017 Article: 83
The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study Masoomeh OmidiHamid Reza ShamloueiMotahareh Noormohammadbeigi Original Paper 17 February 2017 Article: 82
Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study Leonid GorbManoj K. Shukla Original Paper 16 February 2017 Article: 81
The role of weak interactions in lignin polymerization Ángel Sánchez-GonzálezFrancisco J. Martín-MartínezJ. A. Dobado Original Paper 16 February 2017 Article: 80
Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene Hai-Peng LiZe-Tong BiKui Han Original Paper 16 February 2017 Article: 79
Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein Roobee GarlaNarinder KaurBiraja Prasad Mohanty Original Paper 16 February 2017 Article: 78
Photodissociation of FONO: an excited state nonadiabatic dynamics study Allaa R. HilalRifaat Hilal Original Paper 15 February 2017 Article: 77
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level Hongxia ZhaoJiaping LiuXin Shu Original Paper 15 February 2017 Article: 76
Molecular modeling in the age of clinical genomics, the enterprise of the next generation Jeremy W. ProkopJozef LazarHoward J. Jacob Original Paper 15 February 2017 Article: 75
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study Guangren YuXiaomin LiuAhmed A. Abdeltawab Original Paper 15 February 2017 Article: 74
Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics Yun ZhangHong HuangGuodong Ye Original Paper 15 February 2017 Article: 73
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study Jerome CunyKseniia KorchaginaTzonka Mineva Original Paper 15 February 2017 Article: 72
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule Tamires Lima PereiraLuciano Almeida LealDemétrio Antonio da Silva Filho Original Paper 15 February 2017 Article: 71
Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives Y. J. QiH. N. LuN. Z. Jin Original Paper 15 February 2017 Article: 70
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles Davi H. T. AmadorJulio R. SambranoLuiz Guilherme M. de Macedo Original Paper 14 February 2017 Article: 69
The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation Ilya A. BryukhanovAndrey A. RybakovDaniel P. Vercauteren Original Paper 14 February 2017 Article: 68