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Theoretical and Computational Chemistry

Working Paper

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per-Ola Norrby, Nicolas Moitessier

Version 2 posted 16 October 2019

871

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1

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Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,227

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Biological and Medicinal Chemistry

Working Paper

Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris

Version 1 posted 22 July 2019

642

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Theoretical and Computational Chemistry

Working Paper

Testing for Physical Validity in Molecular Simulations

Pascal T. Merz, Michael R. Shirts

Version 2 posted 24 July 2018

953

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,550

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Theoretical and Computational Chemistry

Working Paper

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 2 posted 06 June 2018

1,378

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Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,228

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Physical Chemistry

Working Paper

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 30 April 2018

1,045

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Theoretical and Computational Chemistry

Working Paper

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Alondra López-Colón, Mariela E. Santiago-Mercado, Jonathan I. Aguirre-Santiago, Ariana de Jesús-Hernández, Jenlyan Negrón-Hernández, Luis M. Negrón, Dalvin D. Méndez-Hernández

Version 1 posted 19 October 2021

315

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Theoretical and Computational Chemistry

Working Paper

HandMol: Coupling WebXR, AI and HCI technologies for Immersive, Natural, Collaborative and Inclusive Molecular Modeling

Fabio Cortes Rodriguez, Lucien Krapp, Matteo Dal Peraro, Luciano Abriata

Version 1 posted 27 November 2023

236

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Refine Search

21 results in Molecular Mechanics in Keywords: Molecular Mechanics

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

Testing for Physical Validity in Molecular Simulations

Development and Validation of the QUBE Protein Force Field

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

HandMol: Coupling WebXR, AI and HCI technologies for Immersive, Natural, Collaborative and Inclusive Molecular Modeling

21 results in Keywords: Molecular Mechanics