Exploring the differences and similarities between urea and thermally driven denaturation of bovine serum albumin: intermolecular forces and solvation preferences Osita Sunday NnyigideSun-Gu LeeKyu Hyun Original Paper 01 March 2018 Article: 75
Conformational analysis of macrocyclic frankincense (Boswellia) diterpenoids William N. Setzer Original Paper 01 March 2018 Article: 74
The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations Chunyang LiHong ZhaoBaozhong Han Original Paper 28 February 2018 Article: 73
Schiff base complexes that form sandwich compounds Roberto SalcedoMarlene Bosquez Original Paper 28 February 2018 Article: 72
Computational modeling of the effective Young’s modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model Esmaeal GhavanlooRazie IzadiAli Nayebi Original Paper 28 February 2018 Article: 71
Computational investigation of the molecular conformation-dependent binding mode of (E)-β-farnesene analogs with a heterocycle to aphid odorant-binding proteins Shaoqing DuZhaokai YangXinling Yang Original Paper 27 February 2018 Article: 70
Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists Murtuza HadianawalaAmarjyoti Das MahapatraBhaskar Datta Original Paper 26 February 2018 Article: 69
Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells Wen YanKadali ChaitanyaXue-Hai Ju Original Paper 24 February 2018 Article: 68
Interaction of drugs amlodipine and paroxetine with the metabolizing enzyme CYP2B4: a molecular dynamics simulation study Abbas YousefpourHamid ModarressSepideh Amjad-Iranagh Original Paper 23 February 2018 Article: 67
First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals Tahsin OzerSuleyman Cabuk Original Paper 22 February 2018 Article: 66
A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models Li-Ping CuiJiang-Tao LiuWei Huang Original Paper 21 February 2018 Article: 65
Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries Razieh RazaviSeyyed Milad AbrishamifarMeysam Najafi Original Paper 21 February 2018 Article: 64
Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions Rupendeep KaurSukhleen Bindra NarangDeep Kamal Kaur Randhawa Original Paper 20 February 2018 Article: 63
Theoretical study of the NMR chemical shift of Xe in supercritical condition Evanildo G. Lacerda Jr.Stephan P. A. SauerSylvio Canuto Original Paper 20 February 2018 Article: 62
Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study Yu ZhaoFei ZhaoLihua Kang Original Paper 20 February 2018 Article: 61
Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules Jelena M. AndrićIvana S. AntonijevićSnežana D. Zarić Original Paper 20 February 2018 Article: 60
QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors Karina KapustaNatalia SizochenkoJerzy Leszczynski Original Paper 17 February 2018 Article: 59
Theoretical study on the optical response behavior to hydrogen chloride gas of a series of Schiff-base-based star-shaped structures Fei WangTianhong QiYuzhong Xie Original Paper 17 February 2018 Article: 58
In silico identification of small molecules as novel LXR agonists for the treatment of cardiovascular disease and cancer Xin WangKaimin LuJinku Bao Original Paper 15 February 2018 Article: 57
Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria Fernando M. LisboaJosefredo R. Pliego Jr Original Paper 14 February 2018 Article: 56
Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity Todor DudevDiana CheshmedzhievaLyudmila Doudeva Original Paper 14 February 2018 Article: 55
Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water W. Taleb BendiabB. BenomraneA. M. Krallafa Original Paper 14 February 2018 Article: 54
Structural and functional characterization of the Vindoline biosynthesis pathway enzymes of Catharanthus roseus Bilal AhmadAnindyajit BanerjeeSaikat Chakrabarti Original Paper 13 February 2018 Article: 53
High pressure and high temperature investigation of metallic perovskite SnTaO3 Sajad Ahmad DarVipul SrivastavaUmesh Kumar Sakalle Original Paper 13 February 2018 Article: 52
Theoretical insights into aggregation-induced helicity modulation of a perylene bisimide derivative Lijun LiangXin Li Original Paper 12 February 2018 Article: 51
Estimating the densities of benzene-derived explosives using atomic volumes Vikas D. GhuleAyushi NirwanAlka Devi Original Paper 09 February 2018 Article: 50