An extensible interface for QM/MM molecular dynamics simulations with AMBER

Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems

(2012) Kyoyeon Park et al.   Journal of Chemical Theory and Computation

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages

(2012) Katharina Meier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational enzymatic catalysis – clarifying enzymatic mechanisms with the help of computers

(2012) Sérgio Filipe Sousa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Insight into the Ion-Exchange Mechanism of the Sodium/Calcium Exchanger

(2012) J. Liao et al.   SCIENCE

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation

(2010) Takuya Okamoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QM/MM Methods for Biomolecular Systems

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

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY