Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 22, Pages 10310-10344
Publisher
Royal Society of Chemistry (RSC)
Online
2014-03-26
DOI
10.1039/c4cp00316k
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts
- (2014) Qi Gao et al. CHEMICAL PHYSICS LETTERS
- A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation
- (2013) Takuya Okamoto et al. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
- Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations
- (2013) Yoshio Okiyama et al. CHEMICAL PHYSICS LETTERS
- GAMESS As a Free Quantum-Mechanical Platform for Drug Research
- (2013) Yuri Alexeev et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction
- (2013) Robert M. Parrish et al. JOURNAL OF CHEMICAL PHYSICS
- Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides
- (2013) Mandy C. Green et al. JOURNAL OF CHEMICAL PHYSICS
- Sparse tensor framework for implementation of general local correlation methods
- (2013) Daniel Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules
- (2013) Tomoki Kobori et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: The distinguishable cluster approximation
- (2013) Daniel Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic second derivatives of the energy in the fragment molecular orbital method
- (2013) Hiroya Nakata et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations
- (2013) Adrian W. Lange et al. Journal of Chemical Theory and Computation
- Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies
- (2013) Jun Zhang et al. Journal of Chemical Theory and Computation
- Protein-specific force field derived from the fragment molecular orbital method can improve protein-ligand binding interactions
- (2013) Le Chang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design
- (2013) Chiduru Watanabe et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Ab Initio Study of Molecular Interactions in Cellulose Iα
- (2013) Ajitha Devarajan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Variational Quantum Monte Carlo with Inclusion of Orbital Correlations
- (2013) Shigenori Tanaka JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- CHEMICAL DESCRIPTION OF THE INTERACTION BETWEEN GLYCAN LIGAND AND SIGLEC-7 USING AB INITIO FMO METHOD AND CLASSICAL MD SIMULATION
- (2013) KAORI UENO-NOTO et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Tensor representation techniques in post-Hartree–Fock methods: matrix product state tensor format
- (2013) Udo Benedikt et al. MOLECULAR PHYSICS
- Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method
- (2013) Luke Roskop et al. MOLECULAR PHYSICS
- Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
- (2013) Yuki Kurashige et al. Nature Chemistry
- A theoretical study of the two binding modes between lysozyme and tri-NAG with an explicit solvent model based on the fragment molecular orbital method
- (2013) Takeshi Ishikawa et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Reducing the scaling of the fragment molecular orbital method using the multipole method
- (2012) Cheol Ho Choi et al. CHEMICAL PHYSICS LETTERS
- Partial geometry optimization with FMO-MP2 gradient: Application to TrpCage
- (2012) Takayuki Tsukamoto et al. CHEMICAL PHYSICS LETTERS
- Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method
- (2012) Takeshi Nagata et al. CHEMICAL PHYSICS LETTERS
- Statistical correction to effective interactions in the fragment molecular orbital method
- (2012) Shigenori Tanaka et al. CHEMICAL PHYSICS LETTERS
- FMO-MD Simulations on the Hydration of Formaldehyde in Water Solution with Constraint Dynamics
- (2012) Makoto Sato et al. CHEMISTRY-A EUROPEAN JOURNAL
- 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
- Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations
- (2012) Christine A. Schwerdtfeger 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
- The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory
- (2012) Ida-Marie Høyvik et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction. II. Least-squares renormalization
- (2012) Robert M. Parrish et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
- (2012) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
- (2012) Kurt R. Brorsen et al. Journal of Chemical Theory and Computation
- New Multithreaded Hybrid CPU/GPU Approach to Hartree–Fock
- (2012) Andrey Asadchev et al. Journal of Chemical Theory and Computation
- Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules
- (2012) Nicholas J. Mayhall et al. Journal of Chemical Theory and Computation
- Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations
- (2012) Yipu Miao et al. Journal of Chemical Theory and Computation
- 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
- Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center
- (2012) Hirotaka Kitoh-Nishioka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ab Initio Quantum Chemistry for Protein Structures
- (2012) Heather J. Kulik et al. JOURNAL OF PHYSICAL CHEMISTRY B
- RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method
- (2012) Takeshi Ishikawa et al. Journal of Physical Chemistry Letters
- Intrinsic Edge Asymmetry in Narrow Zigzag Hexagonal Heteroatomic Nanoribbons Causes their Subtle Uniform Curvature
- (2012) Pavel V. Avramov et al. Journal of Physical Chemistry Letters
- How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
- (2012) Masato Kobayashi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An elongation method for large systems toward bio-systems
- (2012) Yuriko Aoki et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems
- (2012) Wei Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exploring chemistry with the fragment molecular orbital method
- (2012) Dmitri G. Fedorov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Excitation energy transfer modulated by oscillating electronic coupling of a dimeric system embedded in a molecular environment
- (2012) Yosuke Suzuki et al. PHYSICAL REVIEW E
- Symmetric Tensor Decomposition Description of Fermionic Many-Body Wave Functions
- (2012) Wataru Uemura et al. PHYSICAL REVIEW LETTERS
- Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials
- (2012) Takeshi Nagata et al. THEORETICAL CHEMISTRY ACCOUNTS
- Explicitly correlated wave functions: summary and perspective
- (2012) Seiichiro Ten-no THEORETICAL CHEMISTRY ACCOUNTS
- Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD)
- (2012) Hirotoshi Mori et al. Computational and Theoretical Chemistry
- Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
- (2012) Takatoshi Fujita et al. Computational and Theoretical Chemistry
- Large-scale ab initio calculations of archetypical ionic liquids
- (2011) Ekaterina I. Izgorodina et al. CHEMICAL COMMUNICATIONS
- Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme
- (2011) Yoshio Okiyama et al. CHEMICAL PHYSICS LETTERS
- Modulation of excitation energy transfer by conformational oscillations in biomolecular systems
- (2011) Shigenori Tanaka CHEMICAL PHYSICS LETTERS
- 4f-in-core model core potentials for trivalent lanthanides
- (2011) Takayuki Fujiwara et al. CHEMICAL PHYSICS LETTERS
- Fragment molecular orbital calculations for excitation energies of blue- and yellow-fluorescent proteins
- (2011) Naoki Taguchi et al. CHEMICAL PHYSICS LETTERS
- Fragment molecular orbital calculations under periodic boundary condition
- (2011) Takatoshi Fujita et al. CHEMICAL PHYSICS LETTERS
- Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient
- (2011) Yuji Mochizuki et al. CHEMICAL PHYSICS LETTERS
- Development of the four-body corrected fragment molecular orbital (FMO4) method
- (2011) Tatsuya Nakano et al. CHEMICAL PHYSICS LETTERS
- Explicitly Correlated R12/F12 Methods for Electronic Structure
- (2011) Liguo Kong et al. CHEMICAL REVIEWS
- Explicitly Correlated Electrons in Molecules
- (2011) Christof Hättig et al. CHEMICAL REVIEWS
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- Computational Insights into Binding of Bisphosphates to Farnesyl Pyrophosphate Synthase
- (2011) K. Ohno et al. CURRENT MEDICINAL CHEMISTRY
- Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)
- (2011) Seiji Hitaoka et al. Journal of Chemical Information and Modeling
- Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method
- (2011) Takeshi Nagata et al. 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
- An incremental correlation approach to excited state energies based on natural transition/localized orbitals
- (2011) Ricardo A. Mata et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Fully analytic energy gradient in the fragment molecular orbital method
- (2011) Kurt Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor factorizations of local second-order Møller–Plesset theory
- (2011) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
- (2011) Graham D. Fletcher et al. Journal of Chemical Theory and Computation
- Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method
- (2011) A. Eugene DePrince et al. Journal of Chemical Theory and Computation
- GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems
- (2011) Wenjing Ma et al. Journal of Chemical Theory and Computation
- Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
- (2011) Christine M. Isborn et al. Journal of Chemical Theory and Computation
- Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
- (2011) Nicholas J. Mayhall et al. Journal of Chemical Theory and Computation
- Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations
- (2011) Akio Yoshioka et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method
- (2011) Dmitri G. Fedorov 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
- Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate High-Energy Ionic Liquid System
- (2011) Philip J. Carlson et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method
- (2011) Dmitri G. Fedorov et al. Journal of Physical Chemistry Letters
- Compound Design by Fragment-Linking
- (2011) Osamu Ichihara et al. Molecular Informatics
- New electron correlation theories for transition metal chemistry
- (2011) Konrad H. Marti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Sialic Acid Recognition of the Pandemic Influenza 2009 H1N1 Virus: Binding Mechanism Between Human Receptor and Influenza Hemagglutinin
- (2011) Kaori Fukuzawa et al. PROTEIN AND PEPTIDE LETTERS
- Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation
- (2011) Akio Yoshioka et al. THEORETICAL CHEMISTRY ACCOUNTS
- Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application
- (2011) Takeshi Yoshikawa et al. THEORETICAL CHEMISTRY ACCOUNTS
- Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method
- (2011) Michio Katouda THEORETICAL CHEMISTRY ACCOUNTS
- Higher-order correlated calculations based on fragment molecular orbital scheme
- (2011) Yuji Mochizuki et al. THEORETICAL CHEMISTRY ACCOUNTS
- Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method
- (2011) Michael P Mazanetz et al. Journal of Cheminformatics
- Peptide Interactions with Metal and Oxide Surfaces
- (2010) Anne Vallee et al. ACCOUNTS OF CHEMICAL RESEARCH
- Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method
- (2010) Takeshi Nagata et al. CHEMICAL PHYSICS LETTERS
- Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion
- (2010) Takayuki Fujiwara et al. CHEMICAL PHYSICS LETTERS
- Partial energy gradient based on the fragment molecular orbital method: Application to geometry optimization
- (2010) Takeshi Ishikawa et al. CHEMICAL PHYSICS LETTERS
- Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach
- (2010) Yoshio Okiyama et al. CHEMICAL PHYSICS LETTERS
- Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)
- (2010) Yuji Mochizuki et al. CHEMICAL PHYSICS LETTERS
- Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson–Boltzmann equation
- (2010) Hirofumi Watanabe et al. CHEMICAL PHYSICS LETTERS
- Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics
- (2010) Makoto Sato et al. CHEMISTRY-A EUROPEAN JOURNAL
- The Role of Fluorine Atoms in a Fluorinated Prostaglandin Agonist
- (2010) Ken-ichi Fujimura et al. ChemMedChem
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures
- (2010) Tatsusada Yoshida et al. Journal of Chemical Information and Modeling
- Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures
- (2010) Seiji Hitaoka et al. Journal of Chemical Information and Modeling
- Electronic excitation energy calculation by the fragment molecular orbital method with three-body effects
- (2010) Mahito Chiba et al. JOURNAL OF CHEMICAL PHYSICS
- Linear scaling coupled cluster method with correlation energy based error control
- (2010) Marcin Ziółkowski et al. JOURNAL OF CHEMICAL PHYSICS
- pCCSD: Parameterized coupled-cluster theory with single and double excitations
- (2010) Lee M. J. Huntington et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Fragment-Molecular-Orbital-Method-Basedab InitioNMR Chemical-Shift Calculations for Large Molecular Systems
- (2010) Qi Gao 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
- Theoretical study of hydration models of trivalent rare-earth ions using model core potentials
- (2010) Takayuki Fujiwara et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system
- (2010) Ikuo Kurisaki et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method†
- (2010) Dmitri G. Fedorov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†
- (2010) Wei Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Linear-scaled excited state calculations at linear response time-dependent Hartree–Fock theory
- (2010) Masanori Miura et al. MOLECULAR PHYSICS
- Higher order singular value decomposition in quantum chemistry
- (2010) F. Bell et al. MOLECULAR PHYSICS
- Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
- (2010) Konrad H Marti et al. NEW JOURNAL OF PHYSICS
- Utilizing high performance computing for chemistry: parallel computational chemistry
- (2010) Wibe A. de Jong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Analysis of electron-transfer rate constant in condensed media with inclusion of inelastic tunneling and nuclear quantum effects
- (2010) Shigenori Tanaka et al. PHYSICAL REVIEW E
- Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
- (2009) Ayumu Tagami et al. CHEMICAL PHYSICS LETTERS
- Application of Dyson-corrected second-order perturbation theories
- (2009) Yuji Mochizuki CHEMICAL PHYSICS LETTERS
- Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method
- (2009) Mahito Chiba et al. CHEMICAL PHYSICS LETTERS
- Revised model core potentials for third-row transition–metal atoms from Lu to Hg
- (2009) Hirotoshi Mori et al. CHEMICAL PHYSICS LETTERS
- Fragment molecular orbital calculation using the RI-MP2 method
- (2009) Takeshi Ishikawa et al. CHEMICAL PHYSICS LETTERS
- Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
- (2009) Dmitri G. Fedorov et al. CHEMICAL PHYSICS LETTERS
- Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method
- (2009) Takeshi Nagata et al. CHEMICAL PHYSICS LETTERS
- Molecular orbital calculation of biomolecules with fragment molecular orbitals
- (2009) Shinji Tsuneyuki et al. CHEMICAL PHYSICS LETTERS
- Accuracy of fragmentation in ab initio calculations of hydrated sodium cation
- (2009) Takatoshi Fujita et al. CHEMICAL PHYSICS LETTERS
- Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)
- (2009) Yuto Komeiji et al. CHEMICAL PHYSICS LETTERS
- Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
- (2009) Michal Pitoňák et al. CHEMPHYSCHEM
- How many-body perturbation theory (MBPT) has changed quantum chemistry
- (2009) Werner Kutzelnigg INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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
- The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method
- (2009) Dmitri G. Fedorov JOURNAL OF CHEMICAL PHYSICS
- High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
- (2009) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Local correlation calculations using standard and renormalized coupled-cluster approaches
- (2009) Wei Li et al. JOURNAL OF CHEMICAL PHYSICS
- Open-Shell Formulation of the Fragment Molecular Orbital Method
- (2009) Spencer R. Pruitt et al. Journal of Chemical Theory and Computation
- Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
- (2009) Roberto Olivares-Amaya et al. Journal of Chemical Theory and Computation
- 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
- Roles of K151 and D180 in L-2-haloacid dehalogenase fromPseudomonassp. YL: Analysis by molecular dynamics andab initiofragment molecular orbital calculations
- (2009) Takashi Nakamura et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Theoretical study of the prion protein based on the fragment molecular orbital method
- (2009) Takeshi Ishikawa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular mechanics and all-electron fragment molecular orbital calculations on mutated polyglutamine peptides
- (2009) Bryan M.B. Van Schouwen et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Fragment Molecular Orbital Calculations on Red Fluorescent Proteins (DsRed and mFruits)
- (2009) Naoki Taguchi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding
- (2009) Kazutomo Takematsu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accurate Methods for Large Molecular Systems†
- (2009) Mark S. Gordon et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Nuclear-Electronic Orbital Method within the Fragment Molecular Orbital Approach
- (2009) Benjamin Auer et al. Journal of Physical Chemistry C
- Ab initioPath Integral Molecular Dynamics Based on Fragment Molecular Orbital Method
- (2009) Takatoshi Fujita et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method
- (2009) Guang-Tao Yu et al. MOLECULAR PHYSICS
- Can incremental expansions cope with high-order coupled-cluster contributions?
- (2009) Hermann Stoll MOLECULAR PHYSICS
- Density fitting with auxiliary basis sets from Cholesky decompositions
- (2009) Thomas Bondo Pedersen et al. THEORETICAL CHEMISTRY ACCOUNTS
- Ab Initio MO-MD Simulation Based on the Fragment MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set
- (2008) Katsuhiro Tamura et al. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
- A practical use of self-energy shift for the description of orbital relaxation
- (2008) Yuji Mochizuki CHEMICAL PHYSICS LETTERS
- Revised model core potentials for second-row transition metal atoms from Y to Cd
- (2008) You Osanai et al. CHEMICAL PHYSICS LETTERS
- An application of fragment interaction analysis based on local MP2
- (2008) Takeshi Ishikawa et al. CHEMICAL PHYSICS LETTERS
- Large scale FMO-MP2 calculations on a massively parallel-vector computer
- (2008) Yuji Mochizuki et al. CHEMICAL PHYSICS LETTERS
- An incremental coupled-cluster approach to metallic lithium
- (2008) Hermann Stoll et al. CHEMICAL PHYSICS LETTERS
- Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations
- (2008) Yoshio Okiyama et al. CHEMICAL PHYSICS LETTERS
- Bacterial hydrolytic dehalogenases and related enzymes: Occurrences, reaction mechanisms, and applications
- (2008) Tatsuo Kurihara et al. CHEMICAL RECORD
- Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method
- (2008) Tatsunori Iwata et al. COMPUTATIONAL BIOLOGY AND CHEMISTRY
- Structure and function of KH domains
- (2008) Roberto Valverde et al. FEBS Journal
- Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer
- (2008) Joachim Friedrich et al. JOURNAL OF CHEMICAL PHYSICS
- Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
- (2008) Masato Kobayashi et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory
- (2008) Mahito Chiba et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation
- (2008) Yuto Komeiji et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems
- (2008) Yuto Komeiji et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method
- (2008) Dmitri G. Fedorov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone
- (2008) Hiroo Fukunaga et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ab Initio Fragment Molecular Orbital Study of Molecular Interactions in Liganded Retinoid X Receptor: Specification of Residues Associated with Ligand Inducible Information Transmission
- (2008) Mika Ito et al. JOURNAL OF PHYSICAL CHEMISTRY B
- How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion
- (2008) Makoto Sato et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The kernel energy method of quantum mechanical approximation carried to fourth-order terms
- (2008) L. Huang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Revised model core potentials for first-row transition-metal atoms from Sc to Zn
- (2007) You Osanai et al. CHEMICAL PHYSICS LETTERS
- Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions†
- (2007) Mika Ito et al. JOURNAL OF PHYSICAL CHEMISTRY A
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now