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Molecular dynamics of fentanyl bound to μ-opioid receptor Piotr F. J. LipińskiMałgorzata JarończykJoanna Sadlej Original Paper Open access 03 May 2019 Article: 144
Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule Hasan Fatih KisogluHilmi YanarMustafa Salti Original Paper 02 May 2019 Article: 143
Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation Zhengyang GaoXiaoshuo LiuWeijie Yang Original Paper 01 May 2019 Article: 142
Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation Amir AkbarshahiAli RajabpourMohammad Mostafa Barooti Original Paper 01 May 2019 Article: 141
Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study Yogesh BadheRakesh GuptaBeena Rai Original Paper 30 April 2019 Article: 140
pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach Nicolas TielkerLukas EberleinStefan M. Kast Original Paper 30 April 2019 Article: 139
Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study Zahra MoghadaszadehMohammad Reza ToosiMohammad Reza Zardoost Original Paper 29 April 2019 Article: 138
BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals Marcos dos Reis VargasElton A. S. de CastroJoão B. L. Martins Original Paper 27 April 2019 Article: 137
Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis Bhupendra S. PanwarSarvjeet Kaur Original Paper 26 April 2019 Article: 136
Computational investigation of Au·H hydrogen bonds involving neutral AuI N-heterocyclic carbene complexes and amphiprotic binary hydrides Ferdinand GroenewaldHelgard G. RaubenheimerCatharine Esterhuysen Original Paper 26 April 2019 Article: 135
Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path Jarosław ZaklikaLudwik KomorowskiPiotr Ordon Original Paper Open access 26 April 2019 Article: 134
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents Ibrahim Ahmed Z. Al-Ansari Original Paper Open access 26 April 2019 Article: 133
Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins Yushan ZhangYong ZhangEdward J. Maginn Original Paper 25 April 2019 Article: 132
Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase Ranjini SarkarT. K. Kundu Original Paper 25 April 2019 Article: 131
Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors Süleyman Selim ÇınaroğluEmel Timuçin Original Paper 25 April 2019 Article: 130
Designing of non-fullerene 3D star-shaped acceptors for organic solar cells Muhammad AnsJaved IqbalKhurshid Ayub Original Paper 25 April 2019 Article: 129
Revisiting the mechanism for the polar hydrochlorination of alkenes Caio L. Firme Original Paper 25 April 2019 Article: 128
Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma Elena LilkovaPeicho PetkovLeandar Litov Original Paper 25 April 2019 Article: 127
Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases Camila D’Avila Braga SetteThiago Ferreira da CunhaRicardo Gargano Original Paper 24 April 2019 Article: 126
Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer Tore BrinckAndré Nyberg Borrfors Original Paper Open access 24 April 2019 Article: 125
Molecular dynamics investigation of halogenated amyloidogenic peptides Alfonso GautieriAlberto MilaniPierangelo Metrangolo Original Paper 24 April 2019 Article: 124
New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor Jesús Sánchez-Márquez Original Paper 24 April 2019 Article: 123
Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational studies Agnieszka StańczakAnna MiłaczewskaTomasz Borowski Original Paper Open access 24 April 2019 Article: 122
Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study Satnam Singh Original Paper 24 April 2019 Article: 121
A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure Lingjun YueLi LvMingli Yang Original Paper 17 April 2019 Article: 120
What is semiempirical molecular orbital theory approximating? Johannes T. MargrafPavlo O. Dral Original Paper 16 April 2019 Article: 119
Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1 Yiding YuXiyan WangXiaodi Niu Original Paper 13 April 2019 Article: 118
Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis Luz Palomino-AsencioAlfredo Ramírez-TorresErwin García-Hernández Original Paper 13 April 2019 Article: 117
Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer’s disease Ingrid VieiraLilian T. F. M. CamargoAdemir J. Camargo Original Paper 11 April 2019 Article: 116
Graphical user interface for an easy and reliable construction of input files to CP2K Andreas Lynge VishartNicolai ReeKurt V. Mikkelsen Original Paper 10 April 2019 Article: 115
Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach Paweł ŚliwaRafał KurczabJolanta Jaśkowska Original Paper Open access 06 April 2019 Article: 114
Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters C. SiouaniS. MahtoutF. Rabilloud Original Paper 05 April 2019 Article: 113
De novo design of anticancer peptides by ensemble artificial neural networks Francesca GrisoniClaudia S. NeuhausGisbert Schneider Original Paper 05 April 2019 Article: 112
Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation Jun LiQiang FuXiaolong Li Original Paper 04 April 2019 Article: 111
Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases Karl M. García-RuizAndrés F. Marmolejo-ValenciaCarlos Amador-Bedolla Original Paper 03 April 2019 Article: 110
Functionalization of silicene and silicane with benzaldehyde Rubí Zarmiento-GarcíaJonathan Guerrero-SánchezNoboru Takeuchi Original Paper 03 April 2019 Article: 109
The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting Jiapu Zhang Short Comments 02 April 2019 Article: 108