Improving the hydrogen storage properties of metal-organic framework by functionalization Liangzhi XiaQing LiuJinming Lu Original Paper 03 October 2016 Article: 254
Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study J. C. Espinoza-HicksJ. M. Nápoles-DuarteL. M. Rodríguez-Valdez Original Paper 03 October 2016 Article: 253
Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model Borko BoškovićJanez Brest Original Paper 30 September 2016 Article: 252
Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent Michal MalčekLukáš BučinskýStanislav Biskupič Original Paper 29 September 2016 Article: 251
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies Mario Vincenzo La RoccaMalvina RutkowskiCarlo Adamo Original Paper 29 September 2016 Article: 250
Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios Ken-peng SongFu-de RenWen-jing Shi Original Paper 29 September 2016 Article: 249
Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study Aijaz Rasool ChaudhryR. AhmedY. Al-Douri Original Paper 29 September 2016 Article: 248
In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta Pardhasaradhi MathiGanesh Kumar VeeramachaneniMahendran Botlagunta Original Paper 28 September 2016 Article: 247
Mechanistic insight into effect of doping of Ni on CO2 reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps Li-Hui Ou Original Paper 27 September 2016 Article: 246
Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules Sharity Morales-MezaNancy Pérez-PeraltaMario Sanchez Original Paper 24 September 2016 Article: 245
In silico structural characterization of protein targets for drug development against Trypanosoma cruzi Carlyle Ribeiro LimaNicolas CarelsPhilippe Derreumaux Original Paper 24 September 2016 Article: 244
Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study Andreas BürgerUta MagdansHermann Gies Erratum 21 September 2016 Article: 243
PyCPR – a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures Florian J. GisdonMartin CulkaG. Matthias Ullmann Original Paper 20 September 2016 Article: 242
Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface Caibin ZhaoHongguang GeShiwei Yin Original Paper 19 September 2016 Article: 241
Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study Stevan ArmakovićSanja J. ArmakovićBiljana F. Abramović Original Paper 17 September 2016 Article: 240
MOLS 2.0: software package for peptide modeling and protein–ligand docking D. Sam PaulN. Gautham Software Report 16 September 2016 Article: 239
Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations Biswajit GoraiMuthusamy KarthikeyanThirunavukkarasu Sivaraman Original Paper 15 September 2016 Article: 238
Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450 Yongting WangQiu ChenYing Xue Original Paper 13 September 2016 Article: 237
Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation Ya LiuGuoGang TuShaoHua Li Original Paper 13 September 2016 Article: 236
Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study Monsurat M. LawalThavendran GovenderHendrik G. Kruger Original Paper 07 September 2016 Article: 235
Parameterization and optimization of the menthol force field for molecular dynamics simulations Mateusz JasikBorys Szefczyk Original Paper Open access 07 September 2016 Article: 234
Different transport behaviors of NH4 + and NH3 in transmembrane cyclic peptide nanotubes Mingming ZhangJianfen FanHuifang Lin Original Paper 06 September 2016 Article: 233
