Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 7, Issue 5, Pages e1310
Publisher
Wiley
Online
2017-04-17
DOI
10.1002/wcms.1310
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- Recent advances in QM/MM free energy calculations using reference potentials
- (2015) Fernanda Duarte et al. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
- Accuracy of buffered-force QM/MM simulations of silica
- (2015) Anke Peguiron et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
- (2015) Letif Mones et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method
- (2014) Mark P. Waller et al. CHEMPHYSCHEM
- A unified framework for force-based and energy-based adaptive resolution simulations
- (2014) Karsten Kreis et al. EPL
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
- (2014) Piotr de Silva et al. 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
- 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
- Explicit proton transfer in classical molecular dynamics simulations
- (2014) Maarten G. Wolf et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 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
- Fast and Slow Proton Transfer in Ice: The Role of the Quasi-Liquid Layer and Hydrogen-Bond Network
- (2014) Kyoyeon Park et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Proton Transport under External Applied Voltage
- (2014) Zhen Cao et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Quasi-boundary based on exchange symmetry theory for multilevel simulations
- (2014) Motoyuki Shiga et al. MOLECULAR SIMULATION
- Recent developments in QM/MM methods towards open-boundary multi-scale simulations
- (2014) Soroosh Pezeshki et al. MOLECULAR SIMULATION
- Multi-Resolution Simulation of Biomolecular Systems: A Review of Methodological Issues
- (2013) Katharina Meier et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models
- (2013) Xin Wu et al. Journal of Chemical Theory and Computation
- Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations
- (2013) Bogdan Lev et al. Journal of Chemical Theory and Computation
- Multiscale Modeling of Chemistry in Water: Are We There Yet?
- (2013) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution
- (2013) Csilla Várnai et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Modeling environment effects on spectroscopies through QM/classical models
- (2013) Benedetta Mennucci PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hamiltonian Adaptive Resolution Simulation for Molecular Liquids
- (2013) Raffaello Potestio et al. PHYSICAL REVIEW LETTERS
- Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations
- (2012) Antonio Monari et al. ACCOUNTS OF CHEMICAL RESEARCH
- A practical guide to modelling enzyme-catalysed reactions
- (2012) Richard Lonsdale et al. CHEMICAL SOCIETY REVIEWS
- 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
- The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations
- (2012) Christopher N. Rowley et al. Journal of Chemical Theory and Computation
- Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion
- (2012) Han Wang et al. Journal of Chemical Theory and Computation
- Combining a Dissociative Water Model with a Hybrid QM/MM Approach—A Simulation Strategy for the Study of Proton Transfer Reactions in Solution
- (2012) Thomas S. Hofer et al. Journal of Chemical Theory and Computation
- The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water
- (2011) Norio Takenaka et al. CHEMICAL PHYSICS LETTERS
- Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
- (2011) Seyit Kale et al. JOURNAL OF BIOLOGICAL PHYSICS
- MSCALE: A General Utility for Multiscale Modeling
- (2011) H. Lee Woodcock et al. Journal of Chemical Theory and Computation
- 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
- A Refined MS-EVB Model for Proton Transport in Aqueous Environments
- (2011) Kyoyeon Park et al. JOURNAL OF PHYSICAL CHEMISTRY B
- QM/MM simulation of liquid water with an adaptive quantum region
- (2011) Noam Bernstein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Comment on “Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids”
- (2011) M. Praprotnik et al. PHYSICAL REVIEW LETTERS
- Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins
- (2011) Frank H. Wallrapp et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ONIOM method: its foundation and applications to metalloenzymes and photobiology
- (2011) Lung Wa Chung et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- QM/MM Approaches in Medicinal Chemistry Research
- (2010) Lochana Menikarachchi et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- A reactive molecular dynamics simulation of the silica-water interface
- (2010) Joseph C. Fogarty et al. JOURNAL OF CHEMICAL PHYSICS
- A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation
- (2010) Takuya Okamoto et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
- (2010) Obaidur Rahaman et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Reactive Molecular Dynamics Algorithm for Proton Transport in Aqueous Systems
- (2010) Myvizhi Esai Selvan et al. Journal of Physical Chemistry C
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
- (2010) Steven O. Nielsen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Toward a Practical Method for Adaptive QM/MM Simulations
- (2009) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond
- (2009) Yan Zhang et al. THEORETICAL CHEMISTRY ACCOUNTS
- Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
- (2008) Hao Hu et al. Annual Review of Physical Chemistry
- Multiscale methods for macromolecular simulations
- (2008) Paul Sherwood et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations: Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems
- (2008) Yan Zhang et al. Journal of Chemical Theory and Computation
- Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations
- (2008) Andreas Heyden et al. Journal of Chemical Theory and Computation
- Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
- (2008) Omer Markovitch et al. JOURNAL OF PHYSICAL CHEMISTRY B
- An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†
- (2007) Yujie Wu et al. JOURNAL OF PHYSICAL CHEMISTRY B
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search