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The contribution of phosphate-phosphate repulsions to the free energy of DNA bending

Variational Electrostatic Projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations

Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory

Theoretical methods that help understanding the structure and reactivity of gas phase ions

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations

Structure and binding of Mg(II) ions and di-metal bridge complexes with biological phosphates and phosphoranes

Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis

Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation

Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits
