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Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

926

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Theoretical and Computational Chemistry

Working Paper

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman

Version 2 posted 17 November 2020

564

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Theoretical and Computational Chemistry

Working Paper

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version 1 posted 24 June 2019

1,090

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Physical Chemistry

Working Paper

The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis

Mengting Jin, Ondřej Veselý, Christopher Heard, Martin Kubů, Petr Nachtigal, Jiří Čejka, Lukas Grajciar

Version 1 posted 25 May 2021

212

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Physical Chemistry

Working Paper

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang

Version 1 posted 15 July 2019

674

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Catalysis

Working Paper

Melamine-driven solvation effect promotes oxygen reduction on platinum catalyst: machine learning-aided free energy calculations

Ryosuke Jinnouchi, Saori Minami

Version 1 posted 15 October 2024

72

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Biological and Medicinal Chemistry

Working Paper

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney

Version 3 posted 17 October 2024

394

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Theoretical and Computational Chemistry

Working Paper

Estimation of ligand binding free energy using multi-eGO.

Bruno Stegani, Emanuele Scalone, Fran Bacic Toplek, Thomas Lohr, Stefano Gianni, Michele Vendruscolo, Riccardo Capelli, Carlo Camilloni

Version 1 posted 25 July 2024

373

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Theoretical and Computational Chemistry

Working Paper

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan Ivanov

Version 1 posted 25 March 2024

180

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9 results in Thermodynamic integration in Keywords: Thermodynamic integration

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Melamine-driven solvation effect promotes oxygen reduction on platinum catalyst: machine learning-aided free energy calculations

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Estimation of ligand binding free energy using multi-eGO.

Calculated hydration free energies become less accurate with increases in molecular weight

9 results in Keywords: Thermodynamic integration