Swapnil Wagle

2PUBLICATIONS
2CO-AUTHORS
Transport properties and non-equilibrium processesComputational chemistry
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Journal

Publications (2)

|Jul 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters.

Swapnil Wagle, Christopher I Bayly, David L Mobley

|Dec 09, 2024
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.

Swapnil Wagle, Pascal T Merz, Yunhui Ge

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Frequent Collaborators

2 joint publications

David L Mobley

1 joint publications

Yunhui Ge