ChemShell-a modular software package for QM/MM simulations

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

(2012) Gargi Dutta et al.   CHEMPHYSCHEM

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

(2012) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

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

Monomeric adenine decay dynamics influenced by the DNA environment

(2012) You Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives

(2012) Qunyan Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores

(2012) David S. D. Gunn et al.   JOURNAL OF MATERIALS CHEMISTRY

A Single-Site Mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study

(2012) Dandamudi Usharani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How do perfluorinated alkanoic acids elicit cytochrome P450 to catalyze methane hydroxylation? An MD and QM/MM study

(2012) Chunsen Li et al.   RSC Advances

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

(2011) You Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

(2011) Zhenggang Lan et al.   CHEMPHYSCHEM

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

(2011) Ragnar Bjornsson et al.   Journal of Chemical Theory and Computation

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

(2011) T. W. Keal et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

(2010) Johannes M. Dieterich et al.   JOURNAL OF CHEMICAL PHYSICS

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

The Protonation State of Glu181 in Rhodopsin Revisited: Interpretation of Experimental Data on the Basis of QM/MM Calculations

(2010) Jan S. Frähmcke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QM/MM Studies of Xanthine Oxidase: Variations of Cofactor, Substrate, and Active-Site Glu802

(2010) Sebastian Metz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1

(2010) Ya-Wen Hsiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Peroxo−Iron Mediated Deformylation in Sterol 14α-Demethylase Catalysis

(2010) Kakali Sen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form

(2010) Keyarash Sadeghian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

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

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

(2009) Hans Martin Senn et al.   CANADIAN JOURNAL OF CHEMISTRY

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Photoinduced Nonadiabatic Dynamics of 9H-Guanine

(2009) Zhenggang Lan et al.   CHEMPHYSCHEM

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

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

Averaging Semiempirical NMR Chemical Shifts: Dynamic Effects on the Subpicosecond Time Scale†

(2009) Tell Tuttle   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation

(2009) Susanne Salzmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases

(2009) K. R. Geethalakshmi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An embedded cluster study of the formation of water on interstellar dust grains

(2009) T. P. M. Goumans et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

(2009) Thomas W. Keal et al.   THEORETICAL CHEMISTRY ACCOUNTS

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians

(2008) Tobias Benighaus et al.   Journal of Chemical Theory and Computation

Zinc oxide: A case study in contemporary computational solid state chemistry

(2008) C. Richard A. Catlow et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

51V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase

(2008) Mark P. Waller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Growth of Copper Clusters over ZnO:  the Competition between Planar and Polyhedral Clusters

(2008) Samuel A. French et al.   Journal of Physical Chemistry C

A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors

(2008) Keyarash Sadeghian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY