A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
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July 1990 |
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
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January 1996 |
Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems
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October 1999 |
Towards Accurate Ab Initio QM/MM Calculations of Free-Energy Profiles of Enzymatic Reactions
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February 2006 |
QM/MM: what have we learned, where are we, and where do we go from here?
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July 2006 |
On the Convergence of QM/MM Energies
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February 2011 |
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O -Methyltransferase
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October 2016 |
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
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January 2017 |
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
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September 2012 |
Convergence of environment polarization effects in multiscale modeling of excitation energies
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July 2014 |
Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials
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March 2015 |
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
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November 2016 |
Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings
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June 2012 |
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
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July 2013 |
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
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July 2016 |
Accurate First Principles Model Potentials for Intermolecular Interactions
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April 2013 |
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
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September 2016 |
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields
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January 2016 |
Chromophore–Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein
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September 2015 |
Extraction, Purification and Properties of Aequorin, a Bioluminescent Protein from the Luminous Hydromedusan,Aequorea
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June 1962 |
The Green Fluorescent Protein
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June 1998 |
Observation of Excited-State Proton Transfer in Green Fluorescent Protein using Ultrafast Vibrational Spectroscopy
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March 2005 |
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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May 1995 |
Development and testing of a general amber force field
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January 2004 |
Flexible simple point-charge water model with improved liquid-state properties
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January 2006 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
The influence of polarization functions on molecular orbital hydrogenation energies
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January 1973 |
VMD: Visual molecular dynamics
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February 1996 |
Excited States in Solution through Polarizable Embedding
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October 2010 |
Excited states in large molecular systems through polarizable embedding
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January 2016 |
Local electric fields and molecular properties in heterogeneous environments through polarizable embedding
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January 2016 |
The Dalton quantum chemistry program system: The Dalton program
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September 2013 |
GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives
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August 2010 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
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September 2012 |
Local properties of quantum chemical systems: The LoProp approach
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September 2004 |
A quantum-mechanical perspective on linear response theory within polarizable embedding
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June 2017 |
Computational Approach to Evaluation of Optical Properties of Membrane Probes
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January 2017 |
Analysis of computational models for an accurate study of electronic excitations in GFP
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January 2015 |
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
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January 2012 |