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Journal of Chemical Theory and Computation, ISSN 1549-9618, 2006, Volume 2, Issue 3, pp. 815 - 826
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM: MM) scheme. In its original formulation, the electrostatic... 
SCHEME | FIELD | QM/MM METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | SYSTEMS | ATOMS | GEOMETRY OPTIMIZATION | SIMULATIONS | MODEL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2016, Volume 12, Issue 10, pp. 4934 - 4946
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2016, Volume 6, Issue 4, pp. 369 - 385
Journal Article
Molecular Informatics, ISSN 1868-1743, 02/2012, Volume 31, Issue 2, pp. 114 - 122
Detailed knowledge of how molecules recognize interaction partners and of the conformational preferences of biomacromolecules is pivotal for understanding... 
Molecular recognition | Implicit solvent | Drug design | MM‐PBSA | Binding affinity | MM-PBSA | PROTEIN-LIGAND BINDING | COMPLEX | CHEMISTRY, MEDICINAL | DOCKING | SOLVATION MODELS | DYNAMICS SIMULATIONS | CONTINUUM SOLVENT | MATHEMATICAL & COMPUTATIONAL BIOLOGY | AFFINITIES | RAS-RAF
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 1, p. 014102
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum... 
DYNAMICS | CHEMISTRY, PHYSICAL | MODELS | SIMULATION | QM/MM METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Proteins | Composite materials | Granulation | Quantum mechanics | Mathematical models | Statistical mechanics | Quantum physics | Quantum theory
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 3943 - 3954
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3784 - 3790
Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary... 
QM/MM METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ATOMS | COMPUTATIONS | ORBITAL GHO METHOD
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1442 - 1455
Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the... 
MONTE-CARLO | PATH | SEMIEMPIRICAL METHODS | MODELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY | CHEMISTRY, PHYSICAL | POTENTIALS | FORCE-FIELDS | QM/MM SIMULATIONS | FREE-ENERGY SIMULATIONS
Journal Article
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2016, Volume 28, Issue 33, p. 335201
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and... 
QM-MM | intefaces | DFT | molecular dynamics | ELECTROSTATIC INTERACTIONS | PHYSICS, CONDENSED MATTER | CAR-PARRINELLO | 1ST PRINCIPLES SIMULATIONS | FORCE-FIELDS | QM/MM SIMULATIONS | DYNAMICS SIMULATIONS | WATER DIMER | BIOMOLECULAR SYSTEMS | ANATASE TIO2 | DENSITY-FUNCTIONAL THEORY
Journal Article
15.