SAMPL9: Host-Guest Binding Predictions Utilizing End-Point Binding Free Energy Calculations and Density Functional Approximations
Year: 2025
Type: article
Abstract: Starting structures and input files for MD simulations of host-guest systems from SAMPL9 challenge.
Authors: Bali, Semiha Kevser, Determan, John J., Wilson, Angela K.
Institutions: Michigan State University, Western Illinois University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7082385290
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