Cover Gallery
Previous Cover Galleries:
2012 
Volume 34, Issue 1 | 
Volume 34, Issue 1b | 
Volume 34, Issue 2 | 
Volume 34, Issue 2b |
| FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm | The role of water in the adsorption of oxygenated aromatics on Pt and Pd | Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods | Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P![[BOND]](http://onlinelibrarystatic.wiley.com/undisplayable_characters/00f8ff.gif) O bond in phosphine oxides |
Volume 34, Issue 3 | 
Volume 34, Issue 3b | 
Volume 34, Issue 4 | 
Volume 34, Issue 4b |
| Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation | Global and local indices for characterizing biomolecular flexibility and rigidity | A nonredundant structure dataset for benchmarking protein-RNA computational docking | Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: An insight from static and molecular dynamics simulations |
Volume 34, Issue 5 | 
Volume 34, Issue 5b | 
Volume 34, Issue 6 | 
Volume 34, Issue 6b |
| Extending Hirshfeld-I to bulk and periodic materials | Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach | Natural bond orbital analysis in the ONETEP code: Applications to large protein systems | A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy |
Volume 34, Issue 7 | 
Volume 34, Issue 7b | 
Volume 34, Issue 8 | 
Volume 34, Issue 8b |
| Solvent-driven symmetry of self-assembled nanocrystal superlattices—A computational study | (Ala)4-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parameters | PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels | Parameterization of a geometric flow implicit solvation model |
Volume 34, Issue 9 | 
Volume 34, Issue 9b | 
Volume 34, Issue 10 | 
Volume 34, Issue 10b |
| Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against mycobacterium tuberculosis | A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field | Structure-based redesign of proteins for minimal T-cell epitope content | Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulations |
Volume 34, Issue 11 | 
Volume 34, Issue 11b | 
Volume 34, Issue 12 | 
Volume 34, Issue 12b |
| Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines | TargetATPsite: A template-free method for ATP-binding sites prediction with residue evolution image sparse representation and classifier ensemble | PDECO: Parallel differential evolution for clusters optimization | Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory |
Volume 34, Issue 13 | 
Volume 34, Issue 13b | 
Volume 34, Issue 14 | 
Volume 34, Issue 14b |
| Parameterization of a reactive force field using a monte carlo algorithm | PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes | Grid-based molecular footprint comparison method for docking and de novo design: Application to HIVgp41 | Nonrandom adsorption of polyelectrolyte chains on finite regularly charged surfaces |
Volume 34, Issue 15 | 
Volume 34, Issue 15b | 
Volume 34, Issue 16 | 
Volume 34, Issue 16b |
| Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type | A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space | NBO 6.0: Natural bond orbital analysis program | Modeling of phytochrome absorption spectra |
Volume 34, Issue 17 | 
Volume 34, Issue 17b | | |
| Program fullerene—a software package for constructing and analyzing structures of regular fullerenes | Photodeactivation paths in norbornadiene | | |
1096-987X/asset/olbannerleft.gif?v=1&s=6a06c9acc9d19b9514883204cd54b2fb803be905)
1096-987X/asset/olbannerright.gif?v=1&s=5c13c2b5f418bc7a48bf448d9b71c474e504844e)
