Search

Theoretical and Computational Chemistry

Working Paper

Robust Automated Truncation Point Selection for Molecular Simulations

Finlay Clark, Daniel Cole, Julien Michel

Version 2 posted 09 December 2024

402

Downloads

Theoretical and Computational Chemistry

Working Paper

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Evangelia Notari, Christopher Wood, Julien Michel

Version 1 posted 13 December 2024

218

Downloads

Biological and Medicinal Chemistry

Working Paper

Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling

Adele Hardie, Frederick Powell, Silvia Lovera, Stephen Yarwood, Graeme Barker, Julien Michel

Version 1 posted 18 March 2025

78

Downloads

Theoretical and Computational Chemistry

Working Paper

Blinded Predictions of Standard Binding Free Energies: Lessons Learned from the SAMPL6 Challenge

Michail Papadourakis, Stefano Bosisio, Julien Michel

Version 2 posted 16 August 2018

767

Downloads

Theoretical and Computational Chemistry

Working Paper

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama

Version 3 posted 24 April 2019

1,489

Downloads

Theoretical and Computational Chemistry

Working Paper

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel

Version 1 posted 07 February 2020

1,603

Downloads

Theoretical and Computational Chemistry

Working Paper

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

Hannes H. Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, Donghyuk Suh, Benoît Roux, David L. Mobley, Julien Michel

Version 1 posted 04 June 2018

1,004

Downloads

Theoretical and Computational Chemistry

Working Paper

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

Version 1 posted 29 May 2020

929

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

Jordi Juárez-Jiménez, Philip Tew, Michael o'connor, Salome Llabres, Rebecca Sage, David Glowacki, Julien Michel

Version 3 posted 07 October 2020

1,169

Downloads

Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

1,062

Downloads

Refine Search

16 results in Julien Michel in Authors: Julien Michel

Robust Automated Truncation Point Selection for Molecular Simulations

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling

Blinded Predictions of Standard Binding Free Energies: Lessons Learned from the SAMPL6 Challenge

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

16 results in Authors: Julien Michel