C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability Manjeet KumarPetety V. Balaji Original Paper 14 February 2014 Article: 2136
Solvent effects on polarizability and hyperpolarizability of spirobifluorene derivative Hai-Peng LiXiao-Peng ShenGang Tang Original Paper 13 February 2014 Article: 2126
Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation Dan LiYing ZhangJu-Guang Han Original Paper 14 February 2014 Article: 2122
How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers? Waldemar KuligJoona TynkkynenPavel Jungwirth Original Paper 14 February 2014 Article: 2121
Molecular simulation study of PAMAM dendrimer composite membranes Sepideh Amjad-IranaghKarim GolzarHamid Modarress Original Paper 11 February 2014 Article: 2119
Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory Jun LuJucai YangHongmei Ning Original Paper 11 February 2014 Article: 2114
First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers Yuliana AvilaGregorio H. CocoletziMaría Teresa Romero Original Paper 14 February 2014 Article: 2112
Quantum photonic base states: concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes O. Tapia Original Paper 14 February 2014 Article: 2110
The role of Cys179–Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations Lulu NingJingjing GuoXiaojun Yao Original Paper 11 February 2014 Article: 2106
Structure and electronic properties of (+)-catechin: aqueous solvent effects Erika N. BentzAlicia B. PomilioRosana M. Lobayan Original Paper 14 February 2014 Article: 2105
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study Mehdi D. EsrafiliMahshad VakiliMohammad Solimannejad Original Paper 11 February 2014 Article: 2102
Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites Mehdi D. EsrafiliMahshad VakiliMohammad Solimannejad Original Paper 13 February 2014 Article: 2101
Structural flexibility of 4,4′-methylene diphenyl diisocyanate (4,4′-MDI): evidence from first principles calculations Pawel RodziewiczJakub Goclon Original Paper Open access 13 February 2014 Article: 2097
First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube Mirele BastosIhosvany Camps Original Paper 11 February 2014 Article: 2094
Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes Ruo-xi WangDong-ju ZhangCheng-bu Liu Original Paper 07 February 2014 Article: 2093
A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives Paweł AdamczykReto S. WijkerPiotr Paneth Original Paper Open access 14 February 2014 Article: 2091
Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides Hongying ZhuoQingzhong LiJianbo Cheng Original Paper 14 February 2014 Article: 2089
A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells Alireza Najafi ChermahiniBehzad HosseinzadehMahmood Moradi Original Paper 13 February 2014 Article: 2086
Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon Fengyu LiDe-en JiangZhongfang Chen Original Paper 14 February 2014 Article: 2085
Structure and electronic properties of azadirachtin Elton A. S. de CastroDaniel A. B. de OliveiraJoão B. L. Martins Original Paper 09 February 2014 Article: 2084
A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate Weihua ZhuQingli YanHeming Xiao Original Paper 01 February 2014 Article: 2081
Molecular dynamic simulations reveal the mechanism of binding between xanthine inhibitors and DPP-4 Yongliang GuWei WangKeke Dong Original Paper 31 January 2014 Article: 2075
Molecular properties of the PCO radical: heat of formation and the isomerization pathways Rommel B. VianaAmanda R. GuimarãesAlbérico B. F. da Silva Original Paper 08 February 2014 Article: 2074
Exploration of the binding mode between (−)-zampanolide and tubulin using docking and molecular dynamics simulation Si-Yan LiaoGuang-Quan MoKang-Cheng Zheng Original Paper 29 January 2014 Article: 2070
Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane A. S. SuneeshG. V. S. Ashok KumarP. R. Vasudeva Rao Original Paper 04 February 2014 Article: 2068
Parallel implementation of 3D protein structure similarity searches using a GPU and the CUDA Dariusz MrozekMiłosz BrożekBożena Małysiak-Mrozek Original Paper Open access 31 January 2014 Article: 2067