You are here

Fast Method for Computing Chemical Potentials and Liquid-Liquid Phase Equilibria of Macromolecular Solutions.

Title: Fast Method for Computing Chemical Potentials and Liquid-Liquid Phase Equilibria of Macromolecular Solutions.
11 views
0 downloads
Name(s): Qin, Sanbo, author
Zhou, Huan-Xiang, author
Type of Resource: text
Genre: Journal Article
Text
Date Issued: 2016-08-25
Physical Form: computer
online resource
Extent: 1 online resource
Language(s): English
Abstract/Description: Chemical potential is a fundamental property for determining thermodynamic equilibria involving exchange of molecules, such as between two phases of molecular systems. Previously, we developed the fast Fourier transform (FFT)-based method for Modeling Atomistic Protein-crowder interactions (FMAP) to calculate excess chemical potentials according to the Widom insertion. Intermolecular interaction energies were expressed as correlation functions and evaluated via FFT. Here, we extend this method to calculate liquid-liquid phase equilibria of macromolecular solutions. Chemical potentials are calculated by FMAP over a wide range of molecular densities, and the condition for coexistence of low- and high-density phases is determined by the Maxwell equal-area rule. When benchmarked on Lennard-Jones fluids, our method produces an accurate phase diagram at 18% of the computational cost of the current best method. Importantly, the gain in computational speed increases dramatically as the molecules become more complex, leading to many orders of magnitude in speed up for atomistically represented proteins. We demonstrate the power of FMAP by reporting the first results for the liquid-liquid coexistence curve of γII-crystallin represented at the all-atom level. Our method may thus open the door to accurate determination of phase equilibria for macromolecular mixtures such as protein-protein mixtures and protein-RNA mixtures, that are known to undergo liquid-liquid phase separation, both in vitro and in vivo.
Identifier: FSU_pmch_27327881 (IID), 10.1021/acs.jpcb.6b01607 (DOI), PMC5011432 (PMCID), 27327881 (RID), 27327881 (EID)
Grant Number: R01 GM088187, R35 GM118091
Publication Note: This NIH-funded author manuscript originally appeared in PubMed Central at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5011432.
Subject(s): Humans
Molecular Dynamics Simulation
Monte Carlo Method
Phase Transition
Protein Conformation
Temperature
Thermodynamics
gamma-Crystallins/chemistry
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_pmch_27327881
Host Institution: FSU
Is Part Of: The journal of physical chemistry. B.
1520-5207
Issue: iss. 33, vol. 120

Choose the citation style.
Qin, S., & Zhou, H. -X. (2016). Fast Method for Computing Chemical Potentials and Liquid-Liquid Phase Equilibria of Macromolecular Solutions. The Journal Of Physical Chemistry. B. Retrieved from http://purl.flvc.org/fsu/fd/FSU_pmch_27327881