QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Published 2023 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Authors
Keywords
-
Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume -, Issue -, Pages 108987
Publisher
Elsevier BV
Online
2023-10-27
DOI
10.1016/j.cpc.2023.108987
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Universal QM / MM approaches for general nanoscale applications
- (2023) Katja‐Sophia Csizi et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
- (2023) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation
- (2023) Ryan Snyder et al. JOURNAL OF CHEMICAL PHYSICS
- Software update: The ORCA program system—Version 5.0
- (2022) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
- (2021) Olivier Adjoua et al. Journal of Chemical Theory and Computation
- Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
- (2021) Lennard Böselt et al. Journal of Chemical Theory and Computation
- Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory
- (2021) Joani Mato et al. Journal of Chemical Theory and Computation
- Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution
- (2021) Jinzhe Zeng et al. Journal of Chemical Theory and Computation
- Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability
- (2021) Bryant Kim et al. Journal of Chemical Theory and Computation
- The Multilink F* Method for QM/MM Calculations of Complex Systems
- (2019) Xin-Ping Wu et al. Journal of Chemical Theory and Computation
- The potential for machine learning in hybrid QM/MM calculations
- (2018) Yin-Jia Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000
- (2018) Xin-Ping Wu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Tinker 8: Software Tools for Molecular Design
- (2018) Joshua A. Rackers et al. Journal of Chemical Theory and Computation
- Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
- (2018) Adam Duster et al. MOLECULES
- Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
- (2017) Jingheng Wu et al. JOURNAL OF 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
- Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
- (2016) Jelle M. Boereboom et al. Journal of Chemical Theory and Computation
- Machine learning exciton dynamics
- (2016) Florian Häse et al. Chemical Science
- The ONIOM Method and Its Applications
- (2015) Lung Wa Chung et al. CHEMICAL REVIEWS
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
- (2015) Elizabeth Brunk et al. CHEMICAL REVIEWS
- Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs
- (2015) Matthew G. Quesne et al. CHEMISTRY-A EUROPEAN JOURNAL
- Simulation with quantum mechanics/molecular mechanics for drug discovery
- (2015) Florent Barbault et al. Expert Opinion on Drug Discovery
- 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
- A unified framework for force-based and energy-based adaptive resolution simulations
- (2014) Karsten Kreis et al. EPL
- QM/MM through the 1990s: The First Twenty Years of Method Development and Applications
- (2014) Meiyi Liu et al. ISRAEL JOURNAL OF CHEMISTRY
- 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
- Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
- (2014) Jessica K. Bristow et al. Journal of Chemical Theory and Computation
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Recent developments in QM/MM methods towards open-boundary multi-scale simulations
- (2014) Soroosh Pezeshki et al. MOLECULAR SIMULATION
- 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
- Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model
- (2012) Bo Wang et al. Journal of Chemical Theory and Computation
- An overview of the Amber biomolecular simulation package
- (2012) Romelia Salomon-Ferrer et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients
- (2011) Hrant P. Hratchian et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations
- (2011) Bo Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm
- (2010) Bo Wang et al. Journal of Chemical Theory and Computation
- Including Charge Penetration Effects in Molecular Modeling
- (2010) Bo Wang et al. Journal of Chemical Theory and Computation
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- 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
- 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
- The implementation of a fast and accurate QM/MM potential method in Amber
- (2007) Ross C. Walker et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Become a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get StartedAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started