Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene

Ring opening vs. direct bond scission of the chain in polymeric triazoles under the influence of an external force

(2012) Hans S. Smalø et al.   CHEMICAL COMMUNICATIONS

Comparison of the predictive performance of the Bell–Evans, Taylor-expansion and statistical-mechanics models of mechanochemistry

(2012) Yancong Tian et al.   CHEMICAL COMMUNICATIONS

Covalent Mechanochemistry: Theoretical Concepts and Computational Tools with Applications to Molecular Nanomechanics

(2012) Jordi Ribas-Arino et al.   CHEMICAL REVIEWS

Quantum-Chemical Validation of the Local Assumption of Chemomechanics for a Unimolecular Reaction

(2012) Yancong Tian et al.   CHEMPHYSCHEM

Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds

(2012) Bisheng Tan et al.   JOURNAL OF MOLECULAR MODELING

Force–Reactivity Property of a Single Monomer Is Sufficient To Predict the Micromechanical Behavior of Its Polymer

(2012) Sergey Akbulatov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Demonstrated leverage

(2012) Roman Boulatov   Nature Chemistry

A backbone lever-arm effect enhances polymer mechanochemistry

(2012) Hope M. Klukovich et al.   Nature Chemistry

Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring-Opening Reactions

(2011) Przemyslaw Dopieralski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Implementation of force distribution analysis for molecular dynamics simulations

(2011) Wolfram Stacklies et al.   BMC BIOINFORMATICS

Chemomechanics: chemical kinetics for multiscale phenomena

(2011) Zhen Huang et al.   CHEMICAL SOCIETY REVIEWS

Stereoelectronic Requirements for Optimal Hydrogen-Bond-Catalyzed Enolization

(2011) Imre Pápai et al.   CHEMISTRY-A EUROPEAN JOURNAL

The physical chemistry of mechanoresponsive polymers

(2011) Timothy J. Kucharski et al.   JOURNAL OF MATERIALS CHEMISTRY

Thermodynamic Analysis of Strain in the Five-Membered Oxygen and Nitrogen Heterocyclic Compounds

(2011) Sergey P. Verevkin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Tensile Machines: Intrinsic Acceleration of Disulfide Reduction by Dithiothreitol

(2011) Yuanchao Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure–Mechanochemical Activity Relationships for Cyclobutane Mechanophores

(2011) Matthew J. Kryger et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-molecule paleoenzymology probes the chemistry of resurrected enzymes

(2011) Raul Perez-Jimenez et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Unclicking the Click: Mechanically Facilitated 1,3-Dipolar Cycloreversions

(2011) J. N. Brantley et al.   SCIENCE

Harnessing mechanochemical effects with ultrasound-induced reactions

(2011) Giancarlo Cravotto et al.   Chemical Science

Competition between Orbitals and Stress in Mechanochemistry

(2010) Gurpaul S. Kochhar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

(2010) Lanyuan Lu et al.   Journal of Chemical Theory and Computation

From molecular mechanochemistry to stress-responsive materials

(2010) Ashley L. Black et al.   JOURNAL OF MATERIALS CHEMISTRY

Strain-Dependent Acceleration of a Paradigmatic SN2 Reaction Accurately Predicted by the Force Formalism

(2010) Timothy J. Kucharski et al.   Journal of Physical Chemistry Letters

Atomistic Evidence of How Force Dynamically Regulates Thiol/Disulfide Exchange

(2010) Wenjin Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanochemical Transduction of Externally Applied Forces to Mechanophores

(2010) Jordi Ribas-Arino et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trapping a Diradical Transition State by Mechanochemical Polymer Extension

(2010) J. M. Lenhardt et al.   SCIENCE

Kinetics of Thiol/Disulfide Exchange Correlate Weakly with the Restoring Force in the Disulfide Moiety

(2009) Timothy J. Kucharski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Covalent Mechanochemistry

(2009) Jordi Ribas-Arino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanical Response of Silk Crystalline Units from Force-Distribution Analysis

(2009) Senbo Xiao et al.   BIOPHYSICAL JOURNAL

Mechanically-Induced Chemical Changes in Polymeric Materials

(2009) Mary M. Caruso et al.   CHEMICAL REVIEWS

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shear-induced unfolding activates von Willebrand factor A2 domain for proteolysis

(2009) C. BALDAUF et al.   JOURNAL OF THROMBOSIS AND HAEMOSTASIS

Molecular Tensile Testing Machines: Breaking a Specific Covalent Bond by Adsorption-Induced Tension in Brushlike Macromolecules

(2009) Insun Park et al.   MACROMOLECULES

A molecular force probe

(2009) Qing-Zheng Yang et al.   Nature Nanotechnology

Diversity of chemical mechanisms in thioredoxin catalysis revealed by single-molecule force spectroscopy

(2009) Raul Perez-Jimenez et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Evaluation at atomic resolution of the role of strain in destabilizing the temperature-sensitive T4 lysozyme mutant Arg 96 → His

(2009) Blaine H. M. Mooers et al.   PROTEIN SCIENCE

Mechanical Network in Titin Immunoglobulin from Force Distribution Analysis

(2009) Wolfram Stacklies et al.   PLoS Computational Biology

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study

(2008) Cherumuttathu H. Suresh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Energetic Differences between the Five- and Six-Membered Ring Hydrocarbons: Strain Energies in the Parent and Radical Molecules

(2008) Filipe Agapito et al.   JOURNAL OF ORGANIC CHEMISTRY

Single-Molecule Force Spectroscopy Measurements of Bond Elongation during a Bimolecular Reaction

(2008) Sri Rama Koti Ainavarapu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY