Related Experiment Video
Updated: Jul 7, 2026

An Open-Source Framework for Mass Calculation of Antibody-Based Therapeutic Molecules
Published on: June 16, 2023
Fast tools for calculation of atomic charges well suited for drug design
D A Shulga1, A A Oliferenko, S A Pisarev
1Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia.
Abstract:
Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologically symmetrical and environment dependent charges. Second, they can be parameterised to reasonably reproduce ab initio molecular electrostatic potential (MEP), which guarantees their successful use in molecular modelling. To validate the approaches, the parameters of the proposed charge schemes were fitted to best reproduce MEP simultaneously on grids around a set of 227 diverse organic compounds. The residual errors in MEP reproduction due to calculated atomic charges were compared to those due to charges from known charge schemes.
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Calculations of Electric Potential II
Consider a...
Formal Charges
The Equilibrium Binding Constant and Binding Strength
Coulometry: Overview
Patch Clamp
In this method, a glass micropipette containing electrolyte solution is tightly sealed against a small portion of the cell membrane. As a result, a patch of the cell...
