# Multi-scaled Modeling of Electrostatic and Polarization Effects in Biomolecules

> **NIH NIH R35** · UNIVERSITY OF CALIFORNIA-IRVINE · 2020 · $392,500

## Abstract

Project Summary
Physics-based atomistic simulations of biomolecules offer a range of testable observables, providing critical
mechanistic insights that are largely inaccessible to experiment. However challenging processes, such as
order-disorder transitions, ionic interactions, and interface events near biomembrane, are difficult to model
quantitatively with existing approaches. The difficulty comes from the requirement of accurate modeling of
electrostatic and polarization effects in different structural states and different solvent phases. This is not easily
achievable if we demand that our atomistic model is efficient enough for typical molecular processes. Our
central hypothesis to address the accuracy issue is that biomolecules in different solvent phases and in
different structural states can only be modeled with satisfactory transferability within polarizable electrostatics
frameworks. In a major shift from existing approaches, we are exploring a polarizable Gaussian Multipole
model, where all charges and multipoles are represented by Gaussian densities instead of classical points. On
the other hand polarization treatments invariably reduce simulation efficiency, leading to a more pronounced
efficiency issue. Thus a second major difference from existing approaches is our concurrent focus on efficiency
based on a multi-scaled framework with all-atom polarizable, coarse-grained polarizable, and continuum
polarizable models, which are consistent with each other. This allows them to be more easily interfaced in
multi-scaled simulation methods. Our plan can be summarized in the following four areas. First we will develop
a novel polarizable force field. Second we will develop and extend continuum polarizable solvent models
consistent with the new polarizable force field. Third a coarse-grained polarizable force field will be developed.
Finally, we will continue to apply our computational models and tools to study interesting biomedical problems
that best demonstrate the potentials of the new models. We will concurrently disseminate the new models and
tools to positively impact the biomedical community. Through these concerned efforts, we will offer the
community a multi-scaled set of computer models to model biomolecular electrostatics and polarization for a
range of interesting systems of biomedical importance.

## Key facts

- **NIH application ID:** 10000166
- **Project number:** 5R35GM130367-02
- **Recipient organization:** UNIVERSITY OF CALIFORNIA-IRVINE
- **Principal Investigator:** RAY LUO
- **Activity code:** R35 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $392,500
- **Award type:** 5
- **Project period:** 2019-09-01 → 2024-08-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10000166

## Citation

> US National Institutes of Health, RePORTER application 10000166, Multi-scaled Modeling of Electrostatic and Polarization Effects in Biomolecules (5R35GM130367-02). Retrieved via AI Analytics 2026-05-22 from https://api.ai-analytics.org/grant/nih/10000166. Licensed CC0.

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