Related references
Note: Only part of the references are listed.Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
Filippo Lipparini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations
Konstantin Lorenzen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
Eliot Boulanger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics
Joost VandeVondele et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
Gerald Mathias et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
DFT/MM Description of Flavin IR Spectra in BLUF Domains
Benjamin Rieff et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Improving the density functional theory description of water with self-consistent polarization
Garold Murdachaew et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
Caries Curutchet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Self-Consistent Polarization Density Functional Theory: Application to Argon
Katie A. Maerzke et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Polarization Effects Stabilize Bacteriorhodopsin's Chromophore Binding Pocket: A Molecular Dynamics Study
G. Babitzki et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach
G. Babitzki et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
Pedro E. M. Lopes et al.
THEORETICAL CHEMISTRY ACCOUNTS (2009)
A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals
P. K. Biswas et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Interfacing ab initio quantum mechanical method with classical Drude osillator polarizable model for molecular dynamics simulation of chemical reactions
Zhenyu Lu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Effect of polarization on the opsin shift in rhodopsins.: 2.: empirical polarization models for proteins
Marius Wanko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
A polarizable force field for computing the infrared spectra of the polypeptide backbone
Verena Schultheis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Combined QM/MM molecular dynamics study on a condensed-phase SN2 reaction at nitrogen:: The effect of explicitly including solvent polarization
Daan P. Geerke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Gaussian induced dipole polarization model
Dennis Elking et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Classical polarization in hybrid QM/MM methods
Christopher J. R. Illingworth et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A general purpose model for the condensed phases of water: TIP4P/2005
JLF Abascal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An efficient real space multigrid OM/MM electrostatic coupling
T Laino et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations
PK Biswas et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code
J Hutter et al.
PARALLEL COMPUTING (2005)
Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution
M Schmitz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
IR spectra of phosphate ions in aqueous solution:: Predictions of a DFT/MM approach compared with observations
M Klähn et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
C Oostenbrink et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation
M Nonella et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water
G Mathias et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Structures and vibrational frequencies of the quinones in Rb. sphaeroides derived by a combined density functional/molecular mechanics approach
M Nonella et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
A discrete solvent reaction field model within density functional theory
L Jensen et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states.: I.: Energy and gradients formulation and application to formaldehyde (1A2)
M Dupuis et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A hierarchical O(N) force calculation algorithm
W Dehnen
JOURNAL OF COMPUTATIONAL PHYSICS (2002)
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
A Laio et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Study of the opsin shift of bacteriorhodopsin: Insight from QM/MM calculations with electronic polarization effects of the protein environment
H Houjou et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
MS Gordon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)