Published July 24, 2026 | Version v1
Dataset Open

MCSwell Dataset (thermodynamic Characterization of Binding Site Hydration)

Authors/Creators

  • 1. ROR icon Scripps Research Institute

Description

Dataset accompaininig the manuscript "MCSwell: Thermodynamic Characterization of Binding Site Hydration"

Water placement set: predicted waters positions using conventional MD, WaterKit and MCSwell

Thermodynamic profiling: thermodynamic properties calculated with MCSwell for a subset of the waters characterized with replica exchange thermodynamics integration (RETI) by Barillari et al..

Files

Files (3.2 GB)

Name Size
md5:cef94a32d43f72d4b15c45f21f7460da
3.2 GB Download

Additional details

Funding

National Institutes of Health
AutoDock Suite: High Performance Software Environment for Drug Design 5R01GM069832-20

Dates

Created
2026-03-24

Software

Repository URL
https://github.com/forlilab/mcswell_cpp
Programming language
C++ , Cuda , Python
Development Status
Active