Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method

A simple and effective solution to the constrained QM/MM simulations

(2018) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

An Algorithm for Adaptive QC/MM Simulations

(2017) Martin J. Field   Journal of Chemical Theory and Computation

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method

(2017) Hiroshi C. Watanabe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent

(2016) Hiroshi C. Watanabe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adaptive-Partitioning QM/MM for Molecular Dynamics Simulations: 4. Proton Hopping in Bulk Water

(2015) Soroosh Pezeshki et al.   Journal of Chemical Theory and Computation

New QM/MM implementation of the DFTB3 method in the gromacs package

(2015) Tomáš Kubař et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method

(2014) Mark P. Waller et al.   CHEMPHYSCHEM

Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method

(2014) Hiroshi C. Watanabe et al.   Journal of Chemical Theory and Computation

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

(2013) Motoyuki Shiga et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

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

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

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar 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

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation