Publications by authors named "Swapnil Wagle"

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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

J Chem Theory Comput· August 2025

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Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.
Swapnil Wagle, Pascal T Merz, Yunhui Ge, Christopher I Bayly, David L Mobley

J Chem Theory Comput· December 2024

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Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools.
Swapnil Wagle, Richard D Smith, Anthony J Dominic, Debarati DasGupta, Sunil Kumar Tripathi

Sci Rep· February 2023

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Interaction of SNARE Mimetic Peptides with Lipid bilayers: Effects of Secondary Structure, Bilayer Composition and Lipid Anchoring.
Swapnil Wagle, Vasil N Georgiev, Tom Robinson, Rumiana Dimova, Reinhard Lipowsky

Sci Rep· May 2019

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