Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 17, Issue 12, Pages 7682-7695
Publisher
American Chemical Society (ACS)
Online
2021-11-02
DOI
10.1021/acs.jctc.1c00567
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions
- (2021) Xiaoliang Pan et al. Journal of Chemical Theory and Computation
- Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force
- (2021) Bryant Kim et al. Journal of Chemical Theory and Computation
- Accurate molecular polarizabilities with coupled cluster theory and machine learning
- (2019) David M. Wilkins et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications
- (2019) Zhifeng Jing et al. Annual Review of Biophysics
- How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
- (2018) Diptarka Hait et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method
- (2018) Yan Zhou et al. MOLECULES
- Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
- (2017) Jingheng Wu et al. JOURNAL OF CHEMICAL PHYSICS
- An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
- (2017) Jing Huang et al. Journal of Chemical Theory and Computation
- An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
- (2016) Justin A. Lemkul et al. CHEMICAL REVIEWS
- Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks
- (2016) Lin Shen et al. Journal of Chemical Theory and Computation
- 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
- Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
- (2015) Anders S. Christensen et al. JOURNAL OF CHEMICAL PHYSICS
- Why many semiempirical molecular orbital theories fail for liquid water and how to fix them
- (2015) Matthew Welborn et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
- (2015) Zhenwei Li et al. PHYSICAL REVIEW LETTERS
- Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression
- (2014) Thomas Stecher et al. Journal of Chemical Theory and Computation
- Reaction Path Force Matching: A New Strategy of Fitting Specific Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations
- (2014) Yan Zhou et al. Journal of Chemical Theory and Computation
- Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches
- (2014) Kwangho Nam Journal of Chemical Theory and Computation
- On representing chemical environments
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- Reduced and quenched polarizabilities of interior atoms in molecules
- (2013) Aleksandr V. Marenich et al. Chemical Science
- Accurate and Efficient Treatment of Continuous Solute Charge Density in the Mean-Field QM/MM Free Energy Calculation
- (2012) Hiroshi Nakano et al. Journal of Chemical Theory and Computation
- Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
- (2012) Miho Isegawa et al. Journal of Chemical Theory and Computation
- Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization
- (2012) Steve Kaminski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
- (2012) Matthias Rupp et al. PHYSICAL REVIEW LETTERS
- Density-functional expansion methods: grand challenges
- (2012) Timothy J. Giese et al. THEORETICAL CHEMISTRY ACCOUNTS
- Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations
- (2011) Luke Fiedler et al. Journal of Chemical Theory and Computation
- Polarized Molecular Orbital Model Chemistry. 2. The PMO Method
- (2011) Peng Zhang et al. Journal of Chemical Theory and Computation
- Dipole preserving and polarization consistent charges
- (2011) Peng Zhang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Convergence and error estimation in free energy calculations using the weighted histogram analysis method
- (2011) Fangqiang Zhu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Exploring Solvent Effects upon the Menshutkin Reaction Using a Polarizable Force Field
- (2010) Orlando Acevedo et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started