Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 4, Pages 044120
Publisher
AIP Publishing
Online
2013-08-01
DOI
10.1063/1.4816629
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities
- (2012) Tomasz Janowski et al. CHEMICAL PHYSICS LETTERS
- An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution
- (2012) Norio Takenaka et al. JOURNAL OF CHEMICAL PHYSICS
- Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent
- (2012) Hiroshi Nakano et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water
- (2011) Norio Takenaka et al. CHEMICAL PHYSICS LETTERS
- Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
- (2011) Nikolay V. Plotnikov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
- (2011) Marcus Böckmann et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- QM/MM simulation of liquid water with an adaptive quantum region
- (2011) Noam Bernstein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory
- (2010) Benoît Roux et al. JOURNAL OF CHEMICAL PHYSICS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Toward a Practical Method for Adaptive QM/MM Simulations
- (2009) Rosa E. Bulo et al. Journal of Chemical Theory and Computation
- 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
- Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients
- (2008) Takeshi Yamamoto JOURNAL OF CHEMICAL PHYSICS
- Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution
- (2008) Edina Rosta et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†
- (2008) Shina C. L. Kamerlin et al. JOURNAL OF PHYSICAL CHEMISTRY B
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 MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search