标题
Universal
QM
/
MM
approaches for general nanoscale applications
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2023-02-01
DOI
10.1002/wcms.1656
参考文献
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- (2022) Moritz Bensberg et al. Journal of Chemical Theory and Computation
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- (2022) Pascal Pernot JOURNAL OF CHEMICAL PHYSICS
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- (2022) Jan P. Unsleber et al. Journal of Chemical Theory and Computation
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- (2021) Xiaoliang Pan et al. JOURNAL OF CHEMICAL PHYSICS
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- (2021) Melany Isabel Garcia Nicholson et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2021) Oliver T. Unke et al. CHEMICAL REVIEWS
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- (2019) Alice E. A. Allen et al. ACS Omega
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- (2019) Adam W. Duster et al. Journal of Chemical Theory and Computation
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- (2019) Beatriz von der Esch et al. Journal of Chemical Theory and Computation
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- (2019) Sereina Riniker et al. CHIMIA
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- (2019) Peter Reinholdt et al. Journal of Chemical Theory and Computation
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- (2018) Uriel N. Morzan et al. CHEMICAL REVIEWS
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- (2018) Eliot Boulanger et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
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- (2018) Yin-Jia Zhang et al. JOURNAL OF CHEMICAL PHYSICS
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- (2018) Carles Curutchet et al. Journal of Chemical Theory and Computation
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- (2016) Hao Wang et al. JOURNAL OF CHEMICAL PHYSICS
- TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
- (2016) Jacek Dziedzic et al. JOURNAL OF CHEMICAL PHYSICS
- Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
- (2016) Maarten T. P. Beerepoot et al. Journal of Chemical Theory and Computation
- Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation
- (2016) Timothy J. Giese et al. Journal of Chemical Theory and Computation
- Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests
- (2016) Tatiana Vasilevskaya et al. Journal of Chemical Theory and Computation
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- (2016) Federico Melaccio et al. Journal of Chemical Theory and Computation
- A Simple Method for Automated Equilibration Detection in Molecular Simulations
- (2016) John D. Chodera Journal of Chemical Theory and Computation
- Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
- (2016) Jelle M. Boereboom et al. Journal of Chemical Theory and Computation
- Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
- (2016) Adam Fouda et al. Journal of Chemical Theory and Computation
- The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions
- (2016) Steven Vandenbrande et al. Journal of Chemical Theory and Computation
- Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons
- (2016) Giacomo Prampolini et al. Journal of Chemical Theory and Computation
- Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
- (2016) Yuezhi Mao et al. Journal of Chemical Theory and Computation
- Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks
- (2016) Lin Shen et al. Journal of Chemical Theory and Computation
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
- (2016) Pavlo O. Dral et al. Journal of Chemical Theory and Computation
- Systematic Error Estimation for Chemical Reaction Energies
- (2016) Gregor N. Simm et al. Journal of Chemical Theory and Computation
- Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
- (2016) Daniel J. Cole et al. Journal of Chemical Theory and Computation
- A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
- (2016) Daniele Loco et al. Journal of Chemical Theory and Computation
- Partial hessian fitting for determining force constant parameters in molecular mechanics
- (2016) Ruixing Wang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Developing adaptive QM/MM computer simulations for electrochemistry
- (2016) Sebastian Dohm et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres
- (2016) Travis V. Harris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2016) Noor Asidah Mohamed et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2016) Gerhard König et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
- (2016) Heather J. Kulik et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2016) Garima Jindal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Machine Learning Force Fields: Construction, Validation, and Outlook
- (2016) V. Botu et al. Journal of Physical Chemistry C
- QM/MM free energy simulations: recent progress and challenges
- (2016) Xiya Lu et al. MOLECULAR SIMULATION
- Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations
- (2016) Eric G. Kratz et al. THEORETICAL CHEMISTRY ACCOUNTS
- Adaptive quantum mechanics/molecular mechanics methods
- (2016) Min Zheng et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
- (2016) Sérgio Filipe Sousa et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Uncertainty quantification for quantum chemical models of complex reaction networks
- (2016) Jonny Proppe et al. FARADAY DISCUSSIONS
- XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement
- (2016) Oleg Borbulevych et al. Acta Crystallographica Section D-Structural Biology
- Enhanced sampling techniques in biomolecular simulations
- (2015) Vojtech Spiwok et al. BIOTECHNOLOGY ADVANCES
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
- (2015) Elizabeth Brunk et al. CHEMICAL REVIEWS
- Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field
- (2015) Alexey V. Akimov et al. CHEMICAL REVIEWS
- Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs
- (2015) Matthew G. Quesne et al. CHEMISTRY-A EUROPEAN JOURNAL
- Constructing high-dimensional neural network potentials: A tutorial review
- (2015) Jörg Behler INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems
- (2015) Joshua D. Hartman et al. JOURNAL OF BIOMOLECULAR NMR
- A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations
- (2015) Dong Fang et al. JOURNAL OF CHEMICAL PHYSICS
- Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations
- (2015) Erich R. Kuechler et al. JOURNAL OF CHEMICAL PHYSICS
- Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
- (2015) Gerhard König et al. Journal of Chemical Theory and Computation
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- (2015) Thomas S. Hofer et al. Journal of Chemical Theory and Computation
- Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
- (2015) Stefano Caprasecca et al. Journal of Chemical Theory and Computation
- Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials
- (2015) Jógvan Magnus Haugaard Olsen et al. Journal of Chemical Theory and Computation
- Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
- (2015) Giacomo Prampolini et al. Journal of Chemical Theory and Computation
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- (2015) A. T. Hagler Journal of Chemical Theory and Computation
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- (2015) Csaba Daday et al. Journal of Chemical Theory and Computation
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- (2015) Raghunathan Ramakrishnan et al. Journal of Chemical Theory and Computation
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- (2015) Marie Zgarbová et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput
- (2015) Louis Vanduyfhuys et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
- (2015) Jógvan Magnus Haugaard Olsen et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2015) Ye Mei et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2015) Lingle Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2015) K. Doll et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
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- (2015) S. Wu et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
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- (2015) Juan Torras PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2015) Christopher M. Baker Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2014) Arieh Warshel ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2014) Mark P. Waller et al. CHEMPHYSCHEM
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- (2014) Eliot Boulanger et al. Journal of Chemical Theory and Computation
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- (2014) Krishna Govender et al. Journal of Chemical Theory and Computation
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- (2014) Yan Zhou et al. Journal of Chemical Theory and Computation
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- (2014) Stefan Grimme Journal of Chemical Theory and Computation
- Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
- (2014) Hiroshi C. Watanabe et al. Journal of Chemical Theory and Computation
- Practical Aspects of Free-Energy Calculations: A Review
- (2014) Niels Hansen et al. Journal of Chemical Theory and Computation
- Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential
- (2014) Casper Steinmann et al. Journal of Chemical Theory and Computation
- Extension of the Universal Force Field to Metal–Organic Frameworks
- (2014) Matthew A. Addicoat et al. Journal of Chemical Theory and Computation
- Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems
- (2014) Soroosh Pezeshki et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Building Force Fields: An Automatic, Systematic, and Reproducible Approach
- (2014) Lee-Ping Wang et al. Journal of Physical Chemistry Letters
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- (2014) J Behler JOURNAL OF PHYSICS-CONDENSED MATTER
- Recent developments in QM/MM methods towards open-boundary multi-scale simulations
- (2014) Soroosh Pezeshki et al. MOLECULAR SIMULATION
- Multipolar electrostatics
- (2014) Salvatore Cardamone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Convergence of environment polarization effects in multiscale modeling of excitation energies
- (2014) Maarten T.P. Beerepoot et al. Computational and Theoretical Chemistry
- Quantum and molecular mechanical Monte Carlo techniques for modeling condensed-phase reactions
- (2014) Orlando Acevedo et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective
- (2013) Aleksandr Chernatynskiy et al. Annual Review of Materials Research
- Accurate First Principles Model Potentials for Intermolecular Interactions
- (2013) Mark S. Gordon et al. Annual Review of Physical Chemistry
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- (2013) Abhishek Asthana et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Magnus Schwörer et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Hiroya Nakata et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Pedro E. M. Lopes et al. Journal of Chemical Theory and Computation
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- (2013) Sophie Sumner et al. Journal of Chemical Theory and Computation
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- (2013) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2012) Antonio Monari et al. ACCOUNTS OF CHEMICAL RESEARCH
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- (2012) Gregory L. Warren et al. DRUG DISCOVERY TODAY
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- (2012) Quentin A. Smith et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Panagiotis Angelikopoulos et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Kyoyeon Park et al. Journal of Chemical Theory and Computation
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- (2012) Christopher N. Rowley et al. Journal of Chemical Theory and Computation
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- (2012) Christine M. Isborn et al. Journal of Chemical Theory and Computation
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- (2012) Denis Flaig et al. Journal of Chemical Theory and Computation
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- (2012) Robert B. Best et al. Journal of Chemical Theory and Computation
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- (2012) Lee-Ping Wang et al. Journal of Chemical Theory and Computation
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- (2012) Billy W. McCann et al. Journal of Chemical Theory and Computation
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- (2012) Ivo Cacelli et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2012) Joseph Gomes et al. Journal of Physical Chemistry C
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- (2012) F. Rizzi et al. MULTISCALE MODELING & SIMULATION
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- (2012) R. Anandakrishnan et al. NUCLEIC ACIDS RESEARCH
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- (2012) Andrew Aquila et al. OPTICS EXPRESS
- Systematic Validation of Protein Force Fields against Experimental Data
- (2012) Kresten Lindorff-Larsen et al. PLoS One
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- (2011) Fabien Cailliez et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Martin Korth et al. Journal of Chemical Theory and Computation
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- (2011) Soroosh Pezeshki et al. Journal of Chemical Theory and Computation
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- (2011) Xiao Zhu et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2011) Frank H. Wallrapp et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2011) Shina C. L. Kamerlin et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2011) Per E.M. Siegbahn et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2010) Per E. M. Siegbahn et al. FARADAY DISCUSSIONS
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- (2009) Shina C. L. Kamerlin et al. FARADAY DISCUSSIONS
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- (2008) C. J. R. Illingworth et al. MOLECULAR PHYSICS
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