Annual Reports in Computational Chemistry

Cations Anions Radicals Statistics Systems Biology Multiscale modeling Synthetic biology Protein Stability Density-functional theory Lipid bilayer Linear regression MEP Many-body perturbation theory Dynamical systems, G protein-coupled receptors Parallel computing Interstellar Chemistry Molecular dynamics simulation X-ray scattering Correlation coefficient Excited states NMR Relaxation Rate Acid-base Oscillation Model development Classical statistical mechanics Coherence Rhodopsin Cell development QM/MM bilayer dynamics Amino Acid Composition bilayer structure Biomolecular Simulations coupled cluster-CCSD(T) domain-specific programming chain-of-states global stability and robustness helix interaction helix kink lipid exposure multi-stability landscape topography least-squares fitting and training functional classification p Ka Nudged Elastic Band NWChem probability curl flux/current ONIOM propensity scale quantum chemistry methods potential landscape intra-cellular and inter-cellular networks reentrant loop SORCI helical bundle retinal string method β barrel spectral tuning landscape of development and differentiation Transition Path MRCI Membrane Protein Topology plane-wave methods Non-equilibrium networks Visual Pigment stem cell differentiation and reprogramming semiempirical