The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

Multiscale Modeling of Chemistry in Water: Are We There Yet?

(2013) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

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

(2013) Andreas W. Götz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution

(2013) Csilla Várnai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Why nature really chose phosphate

(2013) Shina C. L. Kamerlin et al.   QUARTERLY REVIEWS OF BIOPHYSICS

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

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

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions

(2012) Letif Mones et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An overview of the Amber biomolecular simulation package

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

Adaptive stochastic methods for sampling driven molecular systems

(2011) Andrew Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

On the Convergence of QM/MM Energies

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

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

(2011) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

(2011) Stavros Caratzoulas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

The quest for the best nonpolarizable water model from the adaptive force matching method

(2010) Omololu Akin-Ojo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QM/MM Methods for Biomolecular Systems

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

Toward a Practical Method for Adaptive QM/MM Simulations

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

Evaluating Boundary Dependent Errors in QM/MM Simulations

(2009) Iván Solt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Gentle Stochastic Thermostat for Molecular Dynamics

(2009) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS

Hybrid atomistic simulation methods for materials systems

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

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

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

(2008) Teodoro Laino et al.   JOURNAL OF CHEMICAL PHYSICS

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

(2008) Andreas Heyden et al.   Journal of Chemical Theory and Computation

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

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