Published in Comput Biol Chem on January 18, 2006
On the competition between water, sodium ions, and spermine in binding to DNA: a molecular dynamics computer simulation study. Biophys J (2002) 1.20
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
Docking and homology modeling explain inhibition of the human vesicular glutamate transporters. Protein Sci (2007) 0.98
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
A molecular dynamics simulation study of polyamine- and sodium-DNA. Interplay between polyamine binding and DNA structure. Eur Biophys J (2004) 0.86
Molecular dynamics simulation of clustered DNA damage sites containing 8-oxoguanine and abasic site. J Comput Chem (2005) 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
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
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
A possible overestimation of the effect of acetylation on lysine residues in KQ mutant analysis. J Comput Chem (2011) 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
Glucose oxidase from Penicillium amagasakiense: characterization of the transition state of its denaturation from molecular dynamics simulations. Proteins (2014) 0.80
Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical. Phys Chem Chem Phys (2007) 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
Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns. J Phys Chem B (2010) 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
Hydrogen abstraction from deoxyribose by a neighboring 3'-uracil peroxyl radical. J Phys Chem B (2009) 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 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
Atomistic insight into orthoborate-based ionic liquids: force field development and evaluation. J Phys Chem B (2014) 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
Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces. Phys Chem Chem Phys (2014) 0.75
Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid. Phys Chem Chem Phys (2015) 0.75
Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation. J Chem Phys (2009) 0.75
K+ exchanged zeolite ZK-4 as a highly selective sorbent for CO2. Langmuir (2014) 0.75
Nonlinear effects in asymmetric amino acid catalysis by multiple interconnected stereoselective catalytic networks. Chemistry (2010) 0.75
Determination of solvation free energies by adaptive expanded ensemble molecular dynamics. J Chem Phys (2004) 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
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
Correction to A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method. J Chem Theory Comput (2015) 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
Heterogeneous dynamics of ionic liquids in confined films with varied film thickness. Phys Chem Chem Phys (2014) 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
Thermomechanical coupling, heat conduction and director rotation in cholesteric liquid crystals studied by molecular dynamics simulation. Phys Chem Chem Phys (2013) 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