Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease Mohd Imran KhanAshish Kumar GuptaGururao Hariprasad Original Paper 01 September 2016 Article: 232
Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs Jianzong LiWei LiuJinku Bao Original Paper 01 September 2016 Article: 231
Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine Pavlina B. KanchevaVassil B. Delchev Original Paper 29 August 2016 Article: 230
Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation Ning WangJinhua PengTieshan He Original Paper 29 August 2016 Article: 229
In silico studies of the interaction between BRN2 protein and MORE DNA Ivan Evangelista do Vale CoelhoDenise Costa ArrudaAlex Gutterres Taranto Original Paper 27 August 2016 Article: 228
Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor Mathieu FossépréLaurence LeherteDaniel P. Vercauteren Original Paper 26 August 2016 Article: 227
Two-dimensional boron nitride structures functionalization: first principles studies R. Ponce-PérezGregorio H. CocoletziNoboru Takeuchi Original Paper 26 August 2016 Article: 226
Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies Amirhossein SakhtemanMinasadat KhoddamiYounes Ghasemi Original Paper 25 August 2016 Article: 225
Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine Wenbo LanSha GaoChangming Nie Original Paper 25 August 2016 Article: 224
Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2 M. CanalesJ. M. Ramírez-de-ArellanoL. F. Magana Original Paper 25 August 2016 Article: 223
De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach Yi-zhou LiuXiao-li WangCong-min Kang Original Paper 25 August 2016 Article: 222
Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations Irene WoodMónica Pickholz Original Paper 24 August 2016 Article: 221
Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin Pollyanna P. MaiaSara Maria R. de SousaClebio S. Nascimento Jr. Original Paper 24 August 2016 Article: 220
On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents Baswanth OrugantiBo Durbeej Original Paper Open access 24 August 2016 Article: 219
A Monte Carlo–quantum mechanics study of a solvatochromic π* probe Moisés DomínguezMarcos Caroli Rezende Original Paper 24 August 2016 Article: 218
Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes Alexandre CostaAdilson Luís Pereira SilvaJaldyr de Jesus Gomes Varela Jr Original Paper 23 August 2016 Article: 217
Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles Yang ZhouYixue LiBi He Original Paper 23 August 2016 Article: 216
Force-field parameters for beryllium complexes in amorphous layers Svetlana EmelyanovaVladimir ChashchikhinAlexander Bagaturyants Original Paper 22 August 2016 Article: 215
Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene R. R. ValievB. F. Minaev Original Paper 21 August 2016 Article: 214
A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation Tereza Varnali Original Paper 20 August 2016 Article: 213
Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods Angel E. Bañuelos-HernandezHugo A. García-GutiérrezJosé Alberto Mendoza-Espinoza Original Paper 20 August 2016 Article: 212
Theoretical study on the oligomerization mechanisms of bihydroxysilicone Xueli ChengYanyun Zhao Original Paper 18 August 2016 Article: 211
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study Ondřej KroutilBabak MinofarMartin Kabeláč Original Paper 18 August 2016 Article: 210
DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers Jian ZhangShuqing Ren Original Paper 17 August 2016 Article: 209
Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene Piotr Matczak Original Paper Open access 15 August 2016 Article: 208
Formation of β-cyclodextrin complexes in an anhydrous environment Hocine SifaouiAli ModarressiMarek Rogalski Original Paper Open access 12 August 2016 Article: 207
Fibpredictor: a computational method for rapid prediction of amyloid fibril structures Hamed Tabatabaei GhomiElizabeth M. ToppMarkus A. Lill Original Paper 08 August 2016 Article: 206
A theoretical study on monoatomic BN nanochains and nanorings Rouhollah Namazi RiziMaziar Noei Original Paper 07 August 2016 Article: 205
H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculations Xiongfei SunXing PengXiang Wang Original Paper 05 August 2016 Article: 204
The dopamine D2 receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics Agnieszka A. KaczorManuela JörgBen Capuano Original Paper Open access 04 August 2016 Article: 203
Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study Andre N. PetelskiNelida M. PeruchenaGladis L. Sosa Original Paper 04 August 2016 Article: 202
In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials Drista SharmaRani SoniTarun Kumar Bhatt Original Paper 04 August 2016 Article: 201
Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study Clorice R. ReinhardtTanner C. JaglinskiSudeep Bhattacharyya Original Paper 04 August 2016 Article: 199
Effect of electric charging on the velocity of water flow in CNT Hossein Reza AbbasiS. M. Hossein Karimian Original Paper 03 August 2016 Article: 198
Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111) Xiufeng LangYanhong LiangWoon-Ming Lau Original Paper 03 August 2016 Article: 197
Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider (Loxosceles intermedia) venom glands Gabriel Otto MeissnerPedro Túlio de Resende LaraOlga Meiri Chaim Original Paper 03 August 2016 Article: 196