Journal of Chemical Theory and Computation

Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels

A Dynamic Equilibrium of Three Hydrogen-Bond Conformers Explains the NMR Spectrum of the Active Site of Photoactive Yellow Protein

Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange

Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

Base Flipping in a GCGC Containing DNA Dodecamer: A Comparative Study of the Performance of the Nucleic Acid Force Fields, CHARMM, AMBER, and BMS

An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules

An Efficient Low Storage and Memory Treatment of Gridded Interaction Fields for Simulations of Macromolecular Association

Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry

Ab InitioAtom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer

A QTAIM and Electron Delocalization Computational Study of tert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates