Preferential Solvation of Li+in 18.45 Aqueous Ammonia: A Born−Oppenheimer ab Initio Quantum Mechanics/Molecular Mechanics MD Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp991580t ◽

1999 ◽

Vol 103 (42) ◽

pp. 8524-8527 ◽

Author(s):

Anan Tongraar ◽

Bernd M. Rode

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Md Simulation ◽

Aqueous Ammonia ◽

Preferential Solvation

Download Full-text

The role of second shell quantum effects on the preferential solvation of Li+ in aqueous ammonia: An extended ab initio QM/MM MD simulation with enlarged QM region

Chemical Physics Letters ◽

10.1016/j.cplett.2008.10.048 ◽

2008 ◽

Vol 466 (1-3) ◽

pp. 61-64 ◽

Author(s):

Anan Tongraar ◽

Bernd Michael Rode

Keyword(s):

Ab Initio ◽

Md Simulation ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Quantum Effects

Download Full-text

Exploring preferential solvation, structure and dynamical properties or Rb+ in aqueous ammonia solution using ab initio Quantum Mechanical Charge Field (QMCF)

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.112027 ◽

2020 ◽

Vol 298 ◽

pp. 112027

Author(s):

Yuniawan Hidayat ◽

Harno Dwi Pranowo ◽

Wega Trisunaryanti

Keyword(s):

Ab Initio ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Ammonia Solution ◽

Quantum Mechanical ◽

Aqueous Ammonia Solution ◽

Solvation Structure ◽

Charge Field ◽

Dynamical Properties ◽

Mechanical Charge

Download Full-text

Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin

The Journal of Physical Chemistry B ◽

10.1021/jp973480y ◽

1998 ◽

Vol 102 (12) ◽

pp. 2293-2301 ◽

Author(s):

J. Bentzien ◽

R. P. Muller ◽

J. Florián ◽

A. Warshel

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Nucleophilic Attack ◽

Enzymatic Reactions ◽

Molecular Mechanics Calculations ◽

Energy Surfaces

Download Full-text

Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/b107786d ◽

2002 ◽

Vol 4 (4) ◽

pp. 628-634 ◽

Author(s):

Anan Tongraar ◽

Kritsana Sagarik ◽

Bernd Michael Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Ammonia Solution ◽

Quantum Mechanical ◽

Aqueous Ammonia Solution ◽

Dynamics Simulations

Download Full-text

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

Annual Review of Physical Chemistry ◽

10.1146/annurev.physchem.59.032607.093618 ◽

2008 ◽

Vol 59 (1) ◽

pp. 573-601 ◽

Author(s):

Hao Hu ◽

Weitao Yang

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Chemical Reactions ◽

Download Full-text

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

The Journal of Chemical Physics ◽

10.1063/1.5048451 ◽

2019 ◽

Vol 150 (12) ◽

pp. 124103 ◽

Author(s):

Y. Kawashima ◽

K. Ishimura ◽

M. Shiga

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Electron Charge ◽

Ewald Summation ◽

Molecular Mechanics Method ◽

Interaction Treatment ◽

Charge Interaction ◽

Dipole Term ◽

Download Full-text

Color Tuning in Short Wavelength-Sensitive Human and Mouse Visual Pigments: Ab initio Quantum Mechanics/Molecular Mechanics Studies

The Journal of Physical Chemistry A ◽

10.1021/jp902754p ◽

2009 ◽

Vol 113 (43) ◽

pp. 11685-11692 ◽

Author(s):

Ahmet Altun ◽

Shozo Yokoyama ◽

Keiji Morokuma

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Short Wavelength ◽

Visual Pigments ◽

Color Tuning ◽

Human And Mouse

Download Full-text

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

The Journal of Chemical Physics ◽

10.1063/1.2965882 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064108 ◽

Author(s):

Omololu Akin-Ojo ◽

Yang Song ◽

Feng Wang

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Condensed Phase ◽

Force Fields ◽

Matching Method ◽

Molecular Mechanics Calculations ◽

Download Full-text

Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab Initio Quantum Mechanics/Molecular Mechanics Studies

The Journal of Physical Chemistry B ◽

10.1021/jp807172h ◽

2008 ◽

Vol 112 (51) ◽

pp. 16883-16890 ◽

Author(s):

Ahmet Altun ◽

Shozo Yokoyama ◽

Keiji Morokuma

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Spectral Tuning ◽

Bovine Rhodopsin

Download Full-text

Computational Photobiology and Beyond

Australian Journal of Chemistry ◽

10.1071/ch09563 ◽

2010 ◽

Vol 63 (3) ◽

pp. 413 ◽

Author(s):

Igor Schapiro ◽

Mikhail N. Ryazantsev ◽

Wan Jian Ding ◽

Mark M. Huntress ◽

Federico Melaccio ◽

...

Keyword(s):

Quantum Mechanics ◽

Excited State ◽

Ab Initio ◽

Molecular Mechanics ◽

Chemical Treatment ◽

Quantum Chemical ◽

Organic Molecules ◽

Molecular Devices ◽

Computational Studies ◽

Computational Investigation

In this paper we review the results of a group of computational studies of the spectroscopy and photochemistry of light-responsive proteins. We focus on the use of quantum mechanics/molecular mechanics protocols based on a multiconfigurational quantum chemical treatment. More specifically, we discuss the use, limitations, and application of the ab initio CASPT2//CASSCF protocol that, presently, constitutes the method of choice for the investigation of excited state organic molecules, most notably, biological chromophores and fluorophores. At the end of this Review we will also see how the computational investigation of the visual photoreceptor rhodopsin is providing the basis for the design of light-driven artificial molecular devices.

Download Full-text