A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology

(2014) Orlando Acevedo   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum and molecular mechanical Monte Carlo techniques for modeling condensed-phase reactions

(2014) Orlando Acevedo et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Classical Electrostatics for Biomolecular Simulations

(2013) G. Andrés Cisneros et al.   CHEMICAL REVIEWS

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

(2013) Zachary C. Holden et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB

(2013) Dong Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids

(2012) Billy W. McCann et al.   Journal of Chemical Theory and Computation

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions

(2012) Peng Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Efficient solvent boundary potential for hybrid potential simulations

(2011) Alexey Aleksandrov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential

(2010) Tobias Benighaus et al.   Journal of Chemical Theory and Computation

QM/MM Methods for Biomolecular Systems

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

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

(2009) Tobias Benighaus et al.   Journal of Chemical Theory and Computation

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

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

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