Combined 3D-QSAR, molecular docking, and molecular dynamics study of tacrine derivatives as potential acetylcholinesterase (AChE) inhibitors of Alzheimer’s disease An ZhouJianping HuAiling Hui Original Paper 05 October 2015 Article: 277
Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies Alok Shiomurti TripathiAjay Kumar TimiriAnil Chandewar Original Paper 01 October 2015 Article: 276
Periodic model of an LTA framework A. MikułaM. KrólA. Koleżyński Original Paper 01 October 2015 Article: 275
Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization Ricardo CelesteMilena P. MaringoloAlbérico B. F. da Silva Original Paper 29 September 2015 Article: 274
First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations Ali Shokuhi RadMohammad Reza ZardoostEhsan Abedini Original Paper 29 September 2015 Article: 273
Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma Rituparna BhattacharjeeArpita DeviSeema Mishra Original Paper 29 September 2015 Article: 272
Computational insight into the structure–activity relationship of novel N-substituted phthalimides with gibberellin-like activity Dongling LiShaoqing DuHongxia Duan Original Paper 28 September 2015 Article: 271
Understanding the roles of Lys33 and Arg45 in the binding-site stability of LjLTP10, an LTP related to drought stress in Lotus japonicus Felipe Valenzuela-RiffoGerardo TapiaLuis Morales-Quintana Original Paper 24 September 2015 Article: 270
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring Tianyi WangChunmei ZhengMingzhu Xia Original Paper 24 September 2015 Article: 269
Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds S. YesylevskyyBruno CardeyChristophe Ramseyer Original Paper 19 September 2015 Article: 268
Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol — gasoline predicted by DFT method A. F. G. NetoF. S. LopesN. T. Machado Original Paper 19 September 2015 Article: 267
On the correction of calculated vibrational frequencies for the effects of the counterions — α,ω-diamine dihydrochlorides S. M. FiuzaT. M. SilvaA. M. Amado Original Paper 19 September 2015 Article: 266
Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study Yanhong LiangXiaozhen GaoXiuhui Zhang Original Paper 18 September 2015 Article: 265
RETRACTED ARTICLE: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review Tayebeh HosseinnejadBahareh FattahiMajid M. Heravi Review 18 September 2015 Article: 264
Molecular modeling of amorphous, non-woven polymer networks Constantin A. KrausseTheodor MilekDirk Zahn Original Paper 17 September 2015 Article: 263
Impact sensitivity and the maximum heat of detonation Peter PolitzerJane S. Murray Original Paper 17 September 2015 Article: 262
Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm Bai LiMu LinChangjun Zhou Original Paper 17 September 2015 Article: 261
DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane Wei CaoDongxu TianDongxue Han Original Paper 16 September 2015 Article: 260
“Dancing inside the ball”: the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers Feng-Wei GaoYing GaoZhong-Min Su Original Paper 15 September 2015 Article: 259
Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N) Feng-Wei GaoRong-Lin ZhongZhong-Min Su Original Paper 14 September 2015 Article: 258
Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds Mingxiu LiuMengyang CaiJianbo Cheng Original Paper 14 September 2015 Article: 257
Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study Francisco Torres-RivasManuel Alberto Flores-HidalgoDiana Barraza-Jimenez Original Paper 14 September 2015 Article: 256
Protein modeling and molecular dynamics simulation of SlWRKY4 protein cloned from drought tolerant tomato (Solanum habrochaites) line EC520061 Suhas G. KarkuteMurugesh EaswaranMajor Singh Original Paper 14 September 2015 Article: 255
Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium Kaushik HatuaPrasanta K. Nandi Original Paper 11 September 2015 Article: 254
Simultaneous interactions of pyrimidine ring with BeF2 and BF3 in BeF2⋅⋅⋅X–Pyr⋅⋅⋅BF3 complexes: non-cooperativity Saber GhafariAlireza Gholipour Original Paper 11 September 2015 Article: 253
A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis Sameer HassanManonanthini ThangamLuke Elizabeth Hanna Original Paper 11 September 2015 Article: 252
Computational approaches to study the effects of small genomic variations Kamil KhafizovMaxim V. IvanovSergei P. Kovalenko Review 08 September 2015 Article: 251
Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors Agnieszka A. KaczorKatarzyna M. Targowska-DudaAntti Poso Original Paper Open access 08 September 2015 Article: 250