A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols Gabriel L. C. de SouzaLeonardo M. F. de OliveiraAlex Brown Original Paper 02 April 2016 Article: 100
Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations Chaofu Wu Original Paper 01 April 2016 Article: 99
Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study Ian Ilizaliturri-FloresJosé Correa-BasurtoAbsalom Zamorano-Carrillo Original Paper 01 April 2016 Article: 98
A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon Fu-de RenDuan-lin CaoHong-fei Gao Original Paper 31 March 2016 Article: 97
A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field Fu-de RenDuan-lin CaoWen-jing Shi Original Paper 31 March 2016 Article: 96
A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water Yan-Zhen ZhengYu ZhouRui Guo Original Paper 31 March 2016 Article: 95
The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO2 and propargylic alcohols Zhi-E YanRui-Ping HuoXiang Zhang Original Paper 31 March 2016 Article: 94
KRAKENX: software for the generation of alignment-independent 3D descriptors Vishwesh VenkatramanBjørn Kåre Alsberg Software Report 29 March 2016 Article: 93
Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling Juho LeeInchan KwonArt E. Cho Original Paper 28 March 2016 Article: 92
Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model Ji-Guo SuXiao-Ming HanJi-Hua Wang Original Paper 28 March 2016 Article: 91
Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator Wen-Qi HuiQi ChengQin Ouyang Original Paper 28 March 2016 Article: 90
Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain–FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study Hongyi YangYuhua Song Original Paper 19 March 2016 Article: 89
Density functional study of H2O molecule adsorption on α-U(001) surface Shanqisong HuangXiu-Lin ZengXuehai Ju Original Paper 19 March 2016 Article: 88
Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity Grzegorz NowiakPiotr SkurskiIwona Anusiewicz Original Paper 19 March 2016 Article: 87
Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene Mehdi ZamaniMehdi ShafieeMohammad Hossein Keshavarz Original Paper 18 March 2016 Article: 86
How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster? Chompoonut RungnimRungroj ChanajareeVudhichai Parasuk Original Paper 18 March 2016 Article: 85
Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study Qingzhu LiuLing QiuJianguo Lin Original Paper 18 March 2016 Article: 84
Theoretical study of the effect of N-oxides on the performances of energetic compounds Wei-peng LaiPeng LianJian Lv Original Paper 17 March 2016 Article: 83
Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets Jafar AzamatAlireza KhataeeSang Woo Joo Original Paper 17 March 2016 Article: 82
Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions Bibi SaimaAfsar KhanKhurshid Ayub Original Paper 16 March 2016 Article: 81
Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework Khalid A. H. AlzahraniRobert J. Deeth Original Paper Open access 15 March 2016 Article: 80
Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support Yanyan XiBili ChenHui Fu Original Paper 15 March 2016 Article: 79
Theoretical prediction of complexes with a sulfur–carbon triple bond: SCX2+, SCXF+, and SCXF2 (X = Be, Mg, Ca) Chen GuoNa HouChong Wang Original Paper 14 March 2016 Article: 78
Hydrogen bonded and stacked geometries of the temozolomide dimer Okuma Emile KasendeJules Tshishimbi MuyaSteve Scheiner Original Paper 14 March 2016 Article: 77
Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals Diego López-CarballeiraFernando Ruipérez Original Paper 12 March 2016 Article: 76
Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale Elena L. KossovichRoman A. Safonov Original Paper 12 March 2016 Article: 75
Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor Ran Cao Original Paper 12 March 2016 Article: 74
The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy Shabbir MuhammadAbdullah G. Al-SehemiAbdullah M. Asiri Original Paper 12 March 2016 Article: 73
PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach Piyali ChatterjeeSubhadip BasuDariusz Plewczynski Original Paper Open access 11 March 2016 Article: 72
Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development Potshangbam Angamba MeeteiR. S. RathoreVaibhav Vindal Original Paper 11 March 2016 Article: 71
N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies Zahra RostamiHamed Soleymanabadi Original Paper 11 March 2016 Article: 70
Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation Puneet Kumar SinghJosmi JosephPratyoosh Shukla Short Comment 08 March 2016 Article: 69
