Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
Fuente:
arXiv
Saved in:
| Main Authors: | Ayoub, Steven, Barton, Michael, Case, David A., Luchko, Tyler |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
by: Carvalho, Felipe Silva, et al.
Published: (2025)
by: Carvalho, Felipe Silva, et al.
Published: (2025)
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
by: Carvalho, Felipe Silva, et al.
Published: (2026)
by: Carvalho, Felipe Silva, et al.
Published: (2026)
Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations
by: Azimi, Solmaz, et al.
Published: (2024)
by: Azimi, Solmaz, et al.
Published: (2024)
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
by: Bensberg, Moritz, et al.
Published: (2025)
by: Bensberg, Moritz, et al.
Published: (2025)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)
by: Leenhouts, Roel J., et al.
Published: (2024)
Quantum-Centric Alchemical Free Energy Calculations
by: Bazayeva, Milana, et al.
Published: (2025)
by: Bazayeva, Milana, et al.
Published: (2025)
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
by: Hilfiker, Mathias, et al.
Published: (2025)
by: Hilfiker, Mathias, et al.
Published: (2025)
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
by: Yu, Jincheng, et al.
Published: (2024)
by: Yu, Jincheng, et al.
Published: (2024)
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
by: Etindele, Anne Justine, et al.
Published: (2024)
by: Etindele, Anne Justine, et al.
Published: (2024)
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
by: Ansari, Narjes, et al.
Published: (2025)
by: Ansari, Narjes, et al.
Published: (2025)
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
by: Gallicchio, Emilio
Published: (2024)
by: Gallicchio, Emilio
Published: (2024)
A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations
by: Kang, Christopher, et al.
Published: (2026)
by: Kang, Christopher, et al.
Published: (2026)
Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
by: Mangiameli, Alessandro, et al.
Published: (2026)
by: Mangiameli, Alessandro, et al.
Published: (2026)
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
by: Ding, Mingwei, et al.
Published: (2026)
by: Ding, Mingwei, et al.
Published: (2026)
QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force Calculations
by: Renaud, Nicolas
Published: (2025)
by: Renaud, Nicolas
Published: (2025)
Many-body Theory Calculations of Positron Binding to Halogenated Hydrocarbons
by: Cassidy, J. P., et al.
Published: (2023)
by: Cassidy, J. P., et al.
Published: (2023)
Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
by: Eller, Jacob, et al.
Published: (2025)
by: Eller, Jacob, et al.
Published: (2025)
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
by: Airas, Justin, et al.
Published: (2026)
by: Airas, Justin, et al.
Published: (2026)
Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations
by: Fang, Yuegu, et al.
Published: (2025)
by: Fang, Yuegu, et al.
Published: (2025)
CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
by: Zhang, Xinglong, et al.
Published: (2025)
by: Zhang, Xinglong, et al.
Published: (2025)
MDCrow: Automating Molecular Dynamics Workflows with Large Language Models
by: Campbell, Quintina, et al.
Published: (2025)
by: Campbell, Quintina, et al.
Published: (2025)
Short-Range Solvent-Solvent and Ion-Solvent Correlations at Metal-Electrolyte Interfaces: Parameterization and Benchmarking
by: Zhang, Mengke, et al.
Published: (2025)
by: Zhang, Mengke, et al.
Published: (2025)
Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
by: Fouda, Adam E. A., et al.
Published: (2026)
by: Fouda, Adam E. A., et al.
Published: (2026)
Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
by: Xie, Yu, et al.
Published: (2026)
by: Xie, Yu, et al.
Published: (2026)
Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
by: Delgado, Alexis A. A., et al.
Published: (2024)
by: Delgado, Alexis A. A., et al.
Published: (2024)
Modular and Automated Workflow for Streamlined Raman Signal Analysis
by: Kizilov, Mykyta, et al.
Published: (2025)
by: Kizilov, Mykyta, et al.
Published: (2025)
Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
by: Schwetlick, Constantin, et al.
Published: (2024)
by: Schwetlick, Constantin, et al.
Published: (2024)
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
by: Escalante, Leonardo Coello, et al.
Published: (2026)
by: Escalante, Leonardo Coello, et al.
Published: (2026)
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
by: Castro, Alejandro, et al.
Published: (2025)
by: Castro, Alejandro, et al.
Published: (2025)
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
by: Romero, Selim, et al.
Published: (2023)
by: Romero, Selim, et al.
Published: (2023)
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
by: Schattenberg, Caspar J., et al.
Published: (2023)
by: Schattenberg, Caspar J., et al.
Published: (2023)
Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)
by: Spirande, Ekaterina, et al.
Published: (2025)
Steady-State Free Precession NMR in the Presence of Heteronuclear Couplings and Decoupling: More Than Meets the Eye
by: Jayanthi, Sundaresan, et al.
Published: (2025)
by: Jayanthi, Sundaresan, et al.
Published: (2025)
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
by: Mirón, Gonzalo Díaz, et al.
Published: (2024)
by: Mirón, Gonzalo Díaz, et al.
Published: (2024)
TSAgent: An Agentic Workflow for Autonomous Transition State Search
by: Madhavan, Varun, et al.
Published: (2026)
by: Madhavan, Varun, et al.
Published: (2026)
$Δ$ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
by: Nykänen, Anton, et al.
Published: (2024)
by: Nykänen, Anton, et al.
Published: (2024)
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
by: Zhao, Chongxiao, et al.
Published: (2026)
by: Zhao, Chongxiao, et al.
Published: (2026)
Generalized Path Reweighting and History-Dependent Free Energies
by: van Erp, Titus S., et al.
Published: (2026)
by: van Erp, Titus S., et al.
Published: (2026)
Similar Items
-
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
by: Carvalho, Felipe Silva, et al.
Published: (2025) -
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
by: Carvalho, Felipe Silva, et al.
Published: (2026) -
Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations
by: Azimi, Solmaz, et al.
Published: (2024) -
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025) -
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
by: Bensberg, Moritz, et al.
Published: (2025)