Papers matching “free energy calculation” 175
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IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Daan A. Jiskoot, Jenke Scheen, Evien Cheng, Vytautas Gapsys, David F. Hahn, +4 more
3citations -
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Deciphering conformational selectivity in the A 2A adenosine G protein-coupled receptor by Free Energy simulations2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, +1 more
1citations -
An equilibrium calculation tool with development potential for predicting phosphorus recovery from sewage sludge in entrained-flow gasifiers2023 Process Safety and Environmental Protection article Engineering Thermochemical Biomass Conversion Processes
Hossein Askarizadeh, Arash Lotfollahzadeh, Christian Wolfersdorf, Stefan Pielsticker, Reinhold Kneer
6citations -
A data-driven elucidation of the challenges in designing stable quinone derivatives for aqueous organic redox flow batteries: correlations between thermodynamics of chemical degradation and energy capacity metrics2026 Institutional Repositories DataBase (IRDB) article Engineering Advanced battery technologies research Open access
Ning Lu, Shiyao Ju, Daniel Willimetz, Shengming Tang, Abhishek Khetan
0citations -
A data-driven elucidation of the challenges in designing stable quinone derivatives for aqueous organic redox flow batteries: correlations between thermodynamics of chemical degradation and energy capacity metrics2026 Science and Technology of Advanced Materials article Engineering Advanced battery technologies research Open access
Ning Lu, Shiyao Ju, Daniel Willimetz, Shengming Tang, Abhishek Khetan
0citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 Fluid Phase Equilibria article Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
41citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 arXiv (Cornell University) preprint Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
0citations