Published in Proteins on May 29, 2014
Molecular Dynamic Studies of the Complex Polyethylenimine and Glucose Oxidase. Int J Mol Sci (2016) 0.75
Improvement Strategies, Cost Effective Production, and Potential Applications of Fungal Glucose Oxidase (GOD): Current Updates. Front Microbiol (2017) 0.75
Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations. J Mol Model (2015) 0.75
Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping. Science (2007) 1.76
On the competition between water, sodium ions, and spermine in binding to DNA: a molecular dynamics computer simulation study. Biophys J (2002) 1.20
Three-dimensional rotation electron diffraction: software RED for automated data collection and data processing. J Appl Crystallogr (2013) 1.16
Salt-bridge dynamics control substrate-induced conformational change in the membrane transporter GlpT. J Mol Biol (2008) 1.15
A molecular dynamics simulation study of oriented DNA with polyamine and sodium counterions: diffusion and averaged binding of water and cations. Nucleic Acids Res (2003) 1.11
Prediction of zinc-binding sites in proteins from sequence. Bioinformatics (2008) 1.08
Homology modeling of the human microsomal glucose 6-phosphate transporter explains the mutations that cause the glycogen storage disease type Ib. Biochemistry (2004) 0.98
Docking and homology modeling explain inhibition of the human vesicular glutamate transporters. Protein Sci (2007) 0.98
Structure projection reconstruction from through-focus series of high-resolution transmission electron microscopy images. Ultramicroscopy (2012) 0.91
Molecular dynamics simulation study of oriented polyamine- and Na-DNA: sequence specific interactions and effects on DNA structure. Biopolymers (2004) 0.91
Partial atomic charges and their impact on the free energy of solvation. J Comput Chem (2012) 0.91
Proteins and their shape strings. An exemplary computer representation of protein structure. IEEE Eng Med Biol Mag (2005) 0.87
Electron crystallography: imaging and single-crystal diffraction from powders. Acta Crystallogr A (2007) 0.87
A molecular dynamics simulation study of polyamine- and sodium-DNA. Interplay between polyamine binding and DNA structure. Eur Biophys J (2004) 0.86
TRICE - A program for reconstructing 3D reciprocal space and determining unit-cell parameters. Ultramicroscopy (2004) 0.86
Molecular interaction model for the C1B domain of protein kinase C-gamma in the complex with its activator phorbol-12-myristate-13-acetate in water solution and lipid bilayer. J Med Chem (2004) 0.84
Analysis of NMR J couplings in partially protected galactopyranosides. Org Lett (2002) 0.84
Molecular dynamics simulation study of glycerol-water liquid mixtures. J Phys Chem B (2011) 0.84
A novel method for accurate one-dimensional protein structure prediction based on fragment matching. Bioinformatics (2009) 0.83
Sorbents for CO(2) capture from flue gas--aspects from materials and theoretical chemistry. Nanoscale (2010) 0.83
NaKA sorbents with high CO(2)-over-N(2) selectivity and high capacity to adsorb CO(2). Chem Commun (Camb) (2010) 0.81
On the fluxional behavior of Dess-Martin periodinane: a DFT and 17O NMR study. J Org Chem (2009) 0.81
Electrostatic background of chromatin fiber stretching. J Biomol Struct Dyn (2004) 0.81
On the effect of low-energy electron induced DNA strand break in aqueous solution: a theoretical study indicating guanine as a weak link in DNA. J Am Chem Soc (2008) 0.81
Systematic coarse-graining of molecular models by the Newton inversion method. Faraday Discuss (2010) 0.80
A complicated quasicrystal approximant epsilon16 predicted by the strong-reflections approach. Acta Crystallogr B (2010) 0.80
Precession electron diffraction using a digital sampling method. Ultramicroscopy (2010) 0.79
Prediction of protein structure. Methods Enzymol (2004) 0.79
Describing and comparing protein structures using shape strings. Curr Protein Pept Sci (2008) 0.78
Structure of Ti2P solved by three-dimensional electron diffraction data collected with the precession technique and high-resolution electron microscopy. Acta Crystallogr A (2003) 0.78
A practical method to detect and correct for lens distortion in the TEM. Ultramicroscopy (2005) 0.78
Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical. Phys Chem Chem Phys (2007) 0.78
Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns. J Phys Chem B (2010) 0.78
Induced ice melting by the snow flea antifreeze protein from molecular dynamics simulations. J Phys Chem B (2014) 0.78
Multiscale simulations of human telomeric G-quadruplex DNA. J Phys Chem B (2014) 0.78
Theoretical study of the human DNA repair protein HOGG1 activity. J Phys Chem A (2005) 0.77
A theoretical spin relaxation and molecular dynamics simulation study of the Gd(H2O)9(3+) complex. Phys Chem Chem Phys (2009) 0.77
Influence of antifreeze proteins on the ice/water interface. J Phys Chem B (2015) 0.77
Competitive binding exchange between alkali metal ions (K+, Rb+, and Cs+) and Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2: a 23Na and 1H NMR study. Magn Reson Chem (2009) 0.77
DNA strand break: structural and electrostatic properties studied by molecular dynamics simulation. Comput Biol Chem (2006) 0.76
Director alignment relative to the temperature gradient in nematic liquid crystals studied by molecular dynamics simulation. Phys Chem Chem Phys (2014) 0.76
Hydrogen abstraction from deoxyribose by a neighboring 3'-uracil peroxyl radical. J Phys Chem B (2009) 0.76
¹⁷O-Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes. Molecules (2012) 0.75
Twist viscosities and flow alignment of biaxial nematic liquid crystal phases of a soft ellipsoid-string fluid studied by molecular dynamics simulation. Phys Chem Chem Phys (2012) 0.75
Heterogeneous dynamics of ionic liquids in confined films with varied film thickness. Phys Chem Chem Phys (2014) 0.75
K+ exchanged zeolite ZK-4 as a highly selective sorbent for CO2. Langmuir (2014) 0.75
Thermomechanical coupling, heat conduction and director rotation in cholesteric liquid crystals studied by molecular dynamics simulation. Phys Chem Chem Phys (2013) 0.75
Determination of solvation free energies by adaptive expanded ensemble molecular dynamics. J Chem Phys (2004) 0.75
Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach. Phys Chem Chem Phys (2014) 0.75
Insight into the dynamics of lanthanide-DTPA complexes as revealed by oxygen-17 NMR. Inorg Chem (2012) 0.75
Bead-Fourier path integral molecular dynamics. Phys Rev E Stat Nonlin Soft Matter Phys (2003) 0.75
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution. Phys Chem Chem Phys (2013) 0.75
Influence of ionic liquid film thickness on ion pair distributions and orientations at graphene and vacuum interfaces. Phys Chem Chem Phys (2013) 0.75
Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid. Phys Chem Chem Phys (2015) 0.75
Hydrogen Bonding Versus π-π Stacking Interactions in Imidazolium-Oxalatoborate Ionic Liquid. J Phys Chem B (2017) 0.75
Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal based on the Gay-Berne potential. Phys Chem Chem Phys (2015) 0.75
Specific binding structures of dendrimers on lipid bilayer membranes. Phys Chem Chem Phys (2012) 0.75
Non-Newtonian rheological properties of shearing nematic liquid crystal model systems based on the Gay-Berne potential. Phys Chem Chem Phys (2015) 0.75
Characterization of 2,5-diaryl-1,3,4-oxadiazolines by multinuclear magnetic resonance and density functional theory calculations. Investigation on a case of very remote Hammett correlation. Magn Reson Chem (2009) 0.75
NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone. J Phys Chem B (2014) 0.75
Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials. Phys Chem Chem Phys (2013) 0.75
Preferential solvation of phenol in binary solvent mixtures. A molecular dynamics study. J Phys Chem A (2006) 0.75
Dynamic NMR of low-sensitivity fast-relaxing nuclei: (17)O NMR and DFT study of acetoxysilanes. Magn Reson Chem (2012) 0.75
The heat conductivity of liquid crystal phases of a soft ellipsoid string-fluid evaluated by molecular dynamics simulation. Phys Chem Chem Phys (2011) 0.75
Nonlinear effects in asymmetric amino acid catalysis by multiple interconnected stereoselective catalytic networks. Chemistry (2010) 0.75
Correction to A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method. J Chem Theory Comput (2015) 0.75
Atomistic insight into orthoborate-based ionic liquids: force field development and evaluation. J Phys Chem B (2014) 0.75
Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation. J Chem Phys (2009) 0.75
Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces. Phys Chem Chem Phys (2014) 0.75