g_elpot: A Tool for Quantifying Biomolecular Electrostatics from Molecular Dynamics Trajectories

Journal of Chemical Theory and Computation, vol. 17, pp. 3157–3167

Abstract

, and DNA complexed with cationic polymers. Our results indicate that g_elpot is well suited for quantifying electrostatics in biomolecular systems to provide a deeper understanding of its role in biomolecular processes.

Authors 4

1. Andrei Yu. Kostritskii corresponding Aachen Department of Physics Institute of Clinical Pharmacology

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Department of Physics, RWTH Aachen University, 52062 Aachen, Germany

   Institute of Biological Information Processing (IBI-1), Molekular- und Zellphysiologie, and JARA-HPC, Forschungszentrum Jülich, 52425 Jülich, Germany

   Institute of Clinical Pharmacology, RWTH Aachen University, 52062 Aachen, Germany

2. Claudia Alleva

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Institute of Biological Information Processing (IBI-1), Molekular- und Zellphysiologie, and JARA-HPC, Forschungszentrum Jülich, 52425 Jülich, Germany

3. Saskia Cönen Aachen Institute of Clinical Pharmacology

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Institute of Biological Information Processing (IBI-1), Molekular- und Zellphysiologie, and JARA-HPC, Forschungszentrum Jülich, 52425 Jülich, Germany

   Institute of Clinical Pharmacology, RWTH Aachen University, 52062 Aachen, Germany

4. Jan‐Philipp Machtens corresponding Aachen Institute of Clinical Pharmacology

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Institute of Biological Information Processing (IBI-1), Molekular- und Zellphysiologie, and JARA-HPC, Forschungszentrum Jülich, 52425 Jülich, Germany

   Institute of Clinical Pharmacology, RWTH Aachen University, 52062 Aachen, Germany