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Title: Minimal physical requirements for crystal growth self-poisoning

Abstract

Self-poisoning is a kinetic trap that can impair or prevent crystal growth in a wide variety of physical settings. In this paper, we use dynamic mean-field theory and computer simulation to argue that poisoning is ubiquitous because its emergence requires only the notion that a molecule can bind in two (or more) ways to a crystal; that those ways are not energetically equivalent; and that the associated binding events occur with sufficiently unequal probability. If these conditions are met then the steady-state growth rate is in general a non-monotonic function of the thermodynamic driving force for crystal growth, which is the characteristic of poisoning. Finally, our results also indicate that relatively small changes of system parameters could be used to induce recovery from poisoning.

Authors:
 [1];  [2];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Kansas State Univ., Manhattan, KS (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Inst. of Health (NIH) (United States); National Science Foundation (NSF)
OSTI Identifier:
1379091
Alternate Identifier(s):
OSTI ID: 1237770
Grant/Contract Number:  
AC02-05CH11231; R01GM107487; CNS-1006860; EPS-1006860; EPS-0919443
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; crystal growth; mean field theory; proteins; crystal structure; spatial analysis

Citation Formats

Whitelam, Stephen, Dahal, Yuba Raj, and Schmit, Jeremy D. Minimal physical requirements for crystal growth self-poisoning. United States: N. p., 2016. Web. doi:10.1063/1.4941457.
Whitelam, Stephen, Dahal, Yuba Raj, & Schmit, Jeremy D. Minimal physical requirements for crystal growth self-poisoning. United States. doi:10.1063/1.4941457.
Whitelam, Stephen, Dahal, Yuba Raj, and Schmit, Jeremy D. Wed . "Minimal physical requirements for crystal growth self-poisoning". United States. doi:10.1063/1.4941457. https://www.osti.gov/servlets/purl/1379091.
@article{osti_1379091,
title = {Minimal physical requirements for crystal growth self-poisoning},
author = {Whitelam, Stephen and Dahal, Yuba Raj and Schmit, Jeremy D.},
abstractNote = {Self-poisoning is a kinetic trap that can impair or prevent crystal growth in a wide variety of physical settings. In this paper, we use dynamic mean-field theory and computer simulation to argue that poisoning is ubiquitous because its emergence requires only the notion that a molecule can bind in two (or more) ways to a crystal; that those ways are not energetically equivalent; and that the associated binding events occur with sufficiently unequal probability. If these conditions are met then the steady-state growth rate is in general a non-monotonic function of the thermodynamic driving force for crystal growth, which is the characteristic of poisoning. Finally, our results also indicate that relatively small changes of system parameters could be used to induce recovery from poisoning.},
doi = {10.1063/1.4941457},
journal = {Journal of Chemical Physics},
number = 6,
volume = 144,
place = {United States},
year = {2016},
month = {2}
}

Journal Article:
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Cited by: 2 works
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Works referenced in this record:

Dilution Wave and Negative-Order Crystallization Kinetics of Chain Molecules
journal, November 2000


Self-poisoning of crystal nuclei in hard-rod liquids
journal, April 2004


Mechanism for the stabilization of protein clusters above the solubility curve
journal, January 2016

  • Lutsko, James F.; Nicolis, Grégoire
  • Soft Matter, Vol. 12, Issue 1
  • DOI: 10.1039/c5sm02234g

Design rules for the self-assembly of a protein crystal
journal, January 2012

  • Haxton, Thomas K.; Whitelam, Stephen
  • Soft Matter, Vol. 8, Issue 13
  • DOI: 10.1039/c2sm07436b

Growth Rates of Protein Crystals
journal, February 2012

  • Schmit, Jeremy D.; Dill, Ken
  • Journal of the American Chemical Society, Vol. 134, Issue 9
  • DOI: 10.1021/ja207336r

Principles of Crystal Nucleation and Growth
journal, January 2003

  • De Yoreo, J. J.
  • Reviews in Mineralogy and Geochemistry, Vol. 54, Issue 1
  • DOI: 10.2113/0540057

Protein crystallization and phase diagrams
journal, November 2004


Growth of equilibrium structures built from a large number of distinct component types
journal, January 2014

  • Hedges, Lester O.; Mannige, Ranjan V.; Whitelam, Stephen
  • Soft Matter, Vol. 10, Issue 34
  • DOI: 10.1039/C4SM01021C

Predicting protein crystallization from a dilute solution property
journal, July 1994

  • George, A.; Wilson, W. W.
  • Acta Crystallographica Section D Biological Crystallography, Vol. 50, Issue 4
  • DOI: 10.1107/S0907444994001216

Mesoscopic Impurities Expose a Nucleation-Limited Regime of Crystal Growth
journal, June 2015


Kinetic theory of amyloid fibril templating
journal, May 2013

  • Schmit, Jeremy D.
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4803658

Impurity blocking of crystal growth: a Monte Carlo study
journal, January 1998


Soft matter perspective on protein crystal assembly
journal, January 2016


Using Microfluidics to Decouple Nucleation and Growth of Protein Crystals
journal, November 2007

  • Shim, Jung-uk; Cristobal, Galder; Link, Darren R.
  • Crystal Growth & Design, Vol. 7, Issue 11
  • DOI: 10.1021/cg700688f

The growth of polymer crystals at the transition from extended chains to folded chains
journal, January 1994

  • Higgs, Paul G.; Ungar, Goran
  • The Journal of Chemical Physics, Vol. 100, Issue 1
  • DOI: 10.1063/1.466928

Self-Assembly at a Nonequilibrium Critical Point
journal, April 2014


Origin of Anomalous Mesoscopic Phases in Protein Solutions
journal, June 2010

  • Pan, Weichun; Vekilov, Peter G.; Lubchenko, Vassiliy
  • The Journal of Physical Chemistry B, Vol. 114, Issue 22
  • DOI: 10.1021/jp100617w

Heterogeneity of functional groups in a metal–organic framework displays magic number ratios
journal, April 2015

  • Sue, Andrew C. -H.; Mannige, Ranjan V.; Deng, Hexiang
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 18
  • DOI: 10.1073/pnas.1416417112

Recovery of surfaces from impurity poisoning during crystal growth
journal, June 1999

  • Land, Terry A.; Martin, Tracie L.; Potapenko, Sergey
  • Nature, Vol. 399, Issue 6735
  • DOI: 10.1038/20886

Lessons from high-throughput protein crystallization screening: 10 years of practical experience
journal, March 2011


What’s in a Drop? Correlating Observations and Outcomes to Guide Macromolecular Crystallization Experiments
journal, March 2011

  • Luft, Joseph R.; Wolfley, Jennifer R.; Snell, Edward H.
  • Crystal Growth & Design, Vol. 11, Issue 3
  • DOI: 10.1021/cg1013945

Simulations of nucleation and early growth stages of protein crystals
journal, August 1997


Nucleation: theory and applications to protein solutions and colloidal suspensions
journal, January 2007


Enhancement of Protein Crystal Nucleation by Critical Density Fluctuations
journal, September 1997


Role of competitive interactions in growth rate trends of subtilisin s88 crystals
journal, May 2000


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