标题
Yoink:
An interaction-based partitioning API
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 39, Issue 13, Pages 799-806
出版商
Wiley
发表日期
2018-01-10
DOI
10.1002/jcc.25146
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。- An Algorithm for Adaptive QC/MM Simulations
- (2017) Martin J. Field Journal of Chemical Theory and Computation
- Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method
- (2017) Hiroshi C. Watanabe et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Py SCF: the Python-based simulations of chemistry framework
- (2017) Qiming Sun et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Solving the scalability issue in quantum-based refinement: Q|R#1
- (2017) Min Zheng et al. Acta Crystallographica Section D-Structural Biology
- Role of Dispersion in Metallophilic Hg···M Interactions (M = Cu, Ag, Au) within Coinage Metal Complexes of Bis(6-diphenylphosphinoacenaphth-5-yl)mercury
- (2016) Emanuel Hupf et al. INORGANIC CHEMISTRY
- 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
- 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
- Fragment Quantum Mechanical Calculation of Proteins and Its Applications
- (2014) Xiao He et al. ACCOUNTS OF CHEMICAL RESEARCH
- A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method
- (2014) Mark P. Waller et al. CHEMPHYSCHEM
- Atomic shell structure from the Single-Exponential Decay Detector
- (2014) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
- (2014) Piotr de Silva et al. Journal of Chemical Theory and Computation
- Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
- (2014) Juan Andrés et al. JOURNAL OF PHYSICAL CHEMISTRY A
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)
- (2013) Piotr de Silva et al. CHIMIA
- Multiscale Modeling of Chemistry in Water: Are We There Yet?
- (2013) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- Mixing local and global information for community detection in large networks
- (2013) Pasquale De Meo et al. JOURNAL OF COMPUTER AND SYSTEM SCIENCES
- Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function
- (2012) Piotr de Silva et al. CHEMPHYSCHEM
- NMR structure note: solution structure of human Miz-1 zinc fingers 8 to 10
- (2012) Mikaël Bédard et al. JOURNAL OF BIOMOLECULAR NMR
- Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems
- (2012) Kyoyeon Park et al. Journal of Chemical Theory and Computation
- OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
- (2012) Peter Eastman et al. Journal of Chemical Theory and Computation
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
- (2011) Julia Contreras-García et al. Journal of Chemical Theory and Computation
- PyADF - A scripting framework for multiscale quantum chemistry
- (2011) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- PHENIX: a comprehensive Python-based system for macromolecular structure solution
- (2010) Paul D. Adams et al. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
- PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta
- (2010) S. Chaudhury et al. BIOINFORMATICS
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Toward a Practical Method for Adaptive QM/MM Simulations
- (2009) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- Network visualization and analysis of gene expression data using BioLayout Express3D
- (2009) Athanasios Theocharidis et al. Nature Protocols
- Fast unfolding of communities in large networks
- (2008) Vincent D Blondel et al. JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish 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 More