# APBS: Nanoscale Biomolecular Electrostatics Software

> **NIH NIH R01** · BATTELLE PACIFIC NORTHWEST LABORATORIES · 2021 · $432,747

## Abstract

Project description
 The goal of this project is to enable the investigation of macromolecular solvation and electrostatic
properties in biomedical research by supporting the maintenance and continued development of the open-
source Adaptive Poisson-Boltzmann Solver (APBS) and PDB2PQR software packages. An understanding
of electrostatic interactions is essential for the study of biomolecular processes. The structures of proteins
and other biopolymers are being determined at an increasing rate through structural genomics and other
efforts, while specific linkages of these biopolymers in cellular pathways or supramolecular assemblages are
being detected by genetic and proteomic studies. To integrate this information in physical models for drug
discovery or other applications requires the ability to evaluate the energetic interactions within and between
biopolymers. Among the various components of molecular energetics, solvation properties and electrostatic
interactions are of special importance because of the long range of these interactions and the substantial
charges of typical biopolymer components. APBS is a unique software package that solves the equations of
continuum electrostatics for large biomolecular assemblages. This software has been designed “from the
ground up” using modern design principles to ensure its ability to interface with other computational
packages and evolve as methods and applications change over time. The APBS code is accompanied by
extensive documentation for both users and programmers and is supported by a variety of utilities for
preparing calculations and analyzing results. Finally, the free, open-source APBS license ensures its
accessibility to the entire biomedical community. The use of continuum solvation methods such as APBS
requires accurate and complete structural data as well as force field parameters such as atomic charges and
radii. PDB2PQR provides a software solution for repairing/completing structures, performing such
parameterization, assigning biomolecular titration states, and visualizing the results – capabilities designed
for researchers with a wide range of expertise.

## Key facts

- **NIH application ID:** 10093055
- **Project number:** 5R01GM069702-18
- **Recipient organization:** BATTELLE PACIFIC NORTHWEST LABORATORIES
- **Principal Investigator:** Nathan A. Baker
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2021
- **Award amount:** $432,747
- **Award type:** 5
- **Project period:** 2004-01-15 → 2022-11-30

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10093055

## Citation

> US National Institutes of Health, RePORTER application 10093055, APBS: Nanoscale Biomolecular Electrostatics Software (5R01GM069702-18). Retrieved via AI Analytics 2026-05-23 from https://api.ai-analytics.org/grant/nih/10093055. Licensed CC0.

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