Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations

(2012) Konstantin Lorenzen et al.   Journal of Chemical Theory and Computation

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model

(2012) Eliot Boulanger et al.   Journal of Chemical Theory and Computation

Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics

(2012) Joost VandeVondele et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

DFT/MM Description of Flavin IR Spectra in BLUF Domains

(2011) Benjamin Rieff et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improving the density functional theory description of water with self-consistent polarization

(2010) Garold Murdachaew et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

(2009) Carles Curutchet et al.   Journal of Chemical Theory and Computation

Self-Consistent Polarization Density Functional Theory: Application to Argon†

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarization Effects Stabilize Bacteriorhodopsin’s Chromophore Binding Pocket: A Molecular Dynamics Study

(2009) G. Babitzki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach

(2009) G. Babitzki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals

(2008) P. K. Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions

(2008) Zhenyu Lu et al.   Journal of Chemical Theory and Computation

Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins

(2008) Marius Wanko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Polarizable Force Field for Computing the Infrared Spectra of the Polypeptide Backbone

(2008) Verena Schultheis et al.   JOURNAL OF PHYSICAL CHEMISTRY B