Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides

Statistical correction to effective interactions in the fragment molecular orbital method

(2012) Shigenori Tanaka et al.   CHEMICAL PHYSICS LETTERS

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

(2012) Takeshi Nagata et al.   JOURNAL OF CHEMICAL PHYSICS

Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient

(2012) Hiroya Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Free energy decomposition analysis of bonding and nonbonding interactions in solution

(2012) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method

(2012) Spencer R. Pruitt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of Solute–Solvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin–Carbohydrate Complex

(2012) Takeshi Nagata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring chemistry with the fragment molecular orbital method

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

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

(2012) John M. Herbert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme

(2011) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

(2011) Suehiro Iwata   JOURNAL OF CHEMICAL PHYSICS

A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

(2011) Dmitri G. Fedorov   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Effective Fragment Potential Study of the Interaction of DNA Bases

(2011) Quentin A. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benzene−Pyridine Interactions Predicted by the Effective Fragment Potential Method

(2011) Quentin A. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

(2011) Dmitri G. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evolution of Amide Stacking in Larger γ-Peptides: Triamide H-Bonded Cycles

(2011) William H. James et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Theoretical Study of the Physicochemical Mechanisms Associated with DNA Recognition Modulation in Artificial Zinc-Finger Proteins

(2011) Hirotoshi Mori et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

(2010) Masato Kobayashi et al.   CHEMICAL PHYSICS LETTERS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

On the applicability of fragmentation methods to conjugated π systems within density functional framework

(2010) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

Ligand Affinities Estimated by Quantum Chemical Calculations

(2010) Pär Söderhjelm et al.   Journal of Chemical Theory and Computation

Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes

(2010) Xun Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations

(2010) Toshihiko Sawada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidative stress in Alzheimer disease: A possibility for prevention

(2010) David J. Bonda et al.   NEUROPHARMACOLOGY

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions

(2010) Claudio A. Morgado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications

(2009) Dmitri G. Fedorov et al.   JOURNAL OF CHEMICAL PHYSICS

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

(2009) Hannah R. Leverentz et al.   Journal of Chemical Theory and Computation

Open-Shell Formulation of the Fragment Molecular Orbital Method

(2009) Spencer R. Pruitt et al.   Journal of Chemical Theory and Computation

Theoretical study of the prion protein based on the fragment molecular orbital method

(2009) Takeshi Ishikawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method

(2009) L. Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study†

(2008) Lyudmila V. Slipchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A