Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory
出版年份 2021 全文链接
标题
Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 17, Issue 9, Pages 5456-5465
出版商
American Chemical Society (ACS)
发表日期
2021-08-27
DOI
10.1021/acs.jctc.1c00556
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Recent developments in the general atomic and molecular electronic structure system
- (2020) Giuseppe M. J. Barca et al. JOURNAL OF CHEMICAL PHYSICS
- Adaptive Partitioning QM/MM for Molecular Dynamics Simulations: 6. Proton Transport through a Biological Channel
- (2019) Adam W. Duster et al. Journal of Chemical Theory and Computation
- Quantitative analysis of QM/MM boundary artifacts and correction in adaptive QM/MM simulations
- (2019) Hiroshi C Watanabe et al. Journal of Chemical Theory and Computation
- Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods
- (2019) Boyi Zhang et al. Journal of Chemical Theory and Computation
- Tracking Proton Transfer through Titratable Amino Acid Side Chains in Adaptive QM/MM Simulations
- (2019) Adam W. Duster et al. Journal of Chemical Theory and Computation
- Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
- (2018) Thomas S. Hofer et al. JOURNAL OF CHEMICAL PHYSICS
- Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
- (2018) Jelle M. Boereboom et al. Journal of Chemical Theory and Computation
- Yoink: An interaction-based partitioning API
- (2018) Min Zheng et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
- (2018) Adam Duster et al. MOLECULES
- Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method
- (2018) Hiroshi Watanabe MOLECULES
- An Algorithm for Adaptive QC/MM Simulations
- (2017) Martin J. Field Journal of Chemical Theory and Computation
- Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
- (2017) Adam W. Duster et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Toward more efficient density-based adaptive QM/MM methods
- (2016) Min Zheng et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
- (2016) Jelle M. Boereboom et al. Journal of Chemical Theory and Computation
- Developing adaptive QM/MM computer simulations for electrochemistry
- (2016) Sebastian Dohm et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Adaptive quantum mechanics/molecular mechanics methods
- (2016) Min Zheng et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Solvation structure and dynamics of K+ in aqueous ammonia solution: Insights from an ONIOM-XS MD simulation
- (2015) Pilailuk Kabbalee et al. CHEMICAL PHYSICS LETTERS
- Adaptive Switching of Interaction Potentials in the Time Domain: An Extended Lagrangian Approach Tailored to Transmute Force Field to QM/MM Simulations and Back
- (2015) Marcus Böckmann et al. Journal of Chemical Theory and Computation
- Adaptive-Partitioning QM/MM for Molecular Dynamics Simulations: 4. Proton Hopping in Bulk Water
- (2015) Soroosh Pezeshki et al. Journal of Chemical Theory and Computation
- Structural basis for dynamic mechanism of nitrate/nitrite antiport by NarK
- (2015) Masahiro Fukuda et al. Nature Communications
- A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method
- (2014) Mark P. Waller et al. CHEMPHYSCHEM
- 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
- Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites
- (2014) Soroosh Pezeshki et al. Journal of Chemical Theory and Computation
- Recent developments in QM/MM methods towards open-boundary multi-scale simulations
- (2014) Soroosh Pezeshki et al. MOLECULAR SIMULATION
- Multiscale Modeling of Chemistry in Water: Are We There Yet?
- (2013) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- Crystal structure of a nitrate/nitrite exchanger
- (2013) Hongjin Zheng et al. NATURE
- The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water
- (2011) Norio Takenaka et al. CHEMICAL PHYSICS LETTERS
- Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds
- (2011) Soroosh Pezeshki et al. Journal of Chemical Theory and Computation
- Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
- (2010) Steven O. Nielsen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accurate ab initio energy gradients in chemical compound space
- (2009) O. Anatole von Lilienfeld JOURNAL OF CHEMICAL PHYSICS
- Toward a Practical Method for Adaptive QM/MM Simulations
- (2009) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started