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README.md

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This repository serves as the main repository for the following two open access publications:
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1. Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters; Swapnil Wagle, Christopher Bayly and David Mobley; ChemRxiv 2025 (DOI: 10.26434/chemrxiv-2025-xtjl3)
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1. Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters; Swapnil Wagle, Christopher Bayly and David Mobley; ChemRxiv, 2025, DOI: 10.26434/chemrxiv-2025-xtjl3 (https://chemrxiv.org/engage/chemrxiv/article-details/67d3ea816dde43c908c21ba4)
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2. Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters;
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Swapnil Wagle, Pascal T. Merz, Yunhui Ge, Christopher I. Bayly and David L. Mobley; J. Chem. Theory Comput. 2024, 20, 11013−11031 (https://pubs.acs.org/doi/10.1021/acs.jctc.4c01145)

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