Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities

Zenodo (CERN European Organization for Nuclear Research)

Abstract

Representative MD Trajectories, FEP, and multimap TFEP data for the article: Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities

Authors 5

1. Jacques Gay

   Georgia Institute of Technology

   Affiliation as printed

   Georgia Institute of Technology

2. Andrea Rizzi
3. Shina Caroline Lynn Kamerlin

   Georgia Institute of Technology · Lund University

   Affiliation as printed

   Lund University

   Georgia Institute of Technology

4. Davide Mandelli

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

5. Paolo Carloni Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   Rheinisch Westfälische Technische Hochschule Aachen RWTH Aachen Fakultät für Mathematik Informatik und Naturwissenschaften