Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules

Ab initio determination of coarse-grained interactions in double-stranded DNA

(2012) Chia Wei Hsu et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine Damage by Free Hydroxyl Radicals in Solution

(2012) Ramin M. Abolfath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center

(2012) Hirotaka Kitoh-Nishioka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The medium reorganization energy for the charge transfer reactions in proteins

(2011) Lev I. Krishtalik   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO–LCMO approach

(2011) Hirotaka Nishioka et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

(2011) Michael P Mazanetz et al.   Journal of Cheminformatics

Molecular orbital calculation of biomolecules with fragment molecular orbitals

(2009) Shinji Tsuneyuki et al.   CHEMICAL PHYSICS LETTERS

The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method

(2009) Dmitri G. Fedorov   JOURNAL OF CHEMICAL PHYSICS

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy

(2009) Toshio Watanabe et al.   Journal of Computational and Theoretical Nanoscience

Analysis of the interband optical transitions: Characterization of synthetic DNA band structure

(2008) Elena Díaz   JOURNAL OF CHEMICAL PHYSICS