Version 1
: Received: 17 October 2023 / Approved: 17 October 2023 / Online: 18 October 2023 (08:26:54 CEST)
How to cite:
Biswas, G.; Mukherjee, D.; Basu, S. Combining Complementarity and Binding Energetics in Protein Interactions: EnCPdock—A Practical Manual. Preprints2023, 2023101109. https://doi.org/10.20944/preprints202310.1109.v1
Biswas, G.; Mukherjee, D.; Basu, S. Combining Complementarity and Binding Energetics in Protein Interactions: EnCPdock—A Practical Manual. Preprints 2023, 2023101109. https://doi.org/10.20944/preprints202310.1109.v1
Biswas, G.; Mukherjee, D.; Basu, S. Combining Complementarity and Binding Energetics in Protein Interactions: EnCPdock—A Practical Manual. Preprints2023, 2023101109. https://doi.org/10.20944/preprints202310.1109.v1
APA Style
Biswas, G., Mukherjee, D., & Basu, S. (2023). Combining Complementarity and Binding Energetics in Protein Interactions: EnCPdock—A Practical Manual. Preprints. https://doi.org/10.20944/preprints202310.1109.v1
Chicago/Turabian Style
Biswas, G., Debasish Mukherjee and Sankar Basu. 2023 "Combining Complementarity and Binding Energetics in Protein Interactions: EnCPdock—A Practical Manual" Preprints. https://doi.org/10.20944/preprints202310.1109.v1
Abstract
The combined efect of shape and electrostatic complementarities (Sc, EC) at the interface of the interacting protein partners (PPI) serves as the physical basis for such associations and is a strong detterminant of their binding energetics. EnCPdock (https://www.scinetmol.in/EnCPdock/) presents a comprehensive web-platform for the direct conjoint comparative analyses of complementarity and binding energetics in PPIs. It elegantly interlinks the dual nature of local (Sc) and non-local complementarity (EC) in PPIs using the Complementarity Plot. It further derives an AI-based ∆Gbinding with a prediction accuracy comparable to the state-of-the-art. This book-chapter presents a practical manual to conceptualize and implement EnCPdock with its various features and functionalities, collectively having the potential to serve as a valuable protein engineering tool in the design of novel protein interfaces.
Keywords
EnCPdock; Complementarity Plot; Artificial Intelligence; Structure based Thermodynamics; web-server
Subject
Biology and Life Sciences, Biophysics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
