Nucleation of protein condensed phases

Vekilov, Peter G.

doi:10.1515/revce.2011.003

Cited by 12 publications

(9 citation statements)

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“…In the past 20 years, Vekilov with many other pioneers have been exploring the two-step nucleation theory. ,, A typical model of two-step nucleation theory (eq ) was derived by Vekilov that considered a metastable intermediate phase with high density where k 2 is the kinetic constant for describing the metastable phase transition into the stable phase, C 1 is the solute concentration in the solute-rich phase, G 2 * is the Gibbs free energy barrier for second step nucleation, η means viscosity inside the clusters, U 1 and U 0 are the effective rates of detachment and attachment of clusters at temperature T , respectively, and ΔG c 0 is the difference of Gibbs free energy between the solution state and the high-density cluster intermediate, as illustrated in Figure .…”

Section: Why Does Liquid–liquid Phase Separation Occur In the Crystal...mentioning

confidence: 99%

Review of Liquid–Liquid Phase Separation in Crystallization: From Fundamentals to Application

Zhang

Qiao

et al. 2021

Crystal Growth & Design

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In the field of industrial crystallization, liquid− liquid phase separation (LLPS) easily makes the crystallization process into an uncontrollable state, making it extremely difficult for people to effectively control and optimize the crystallization process, which creates a big bottleneck for the precise control of the desired crystal product (polymorphism, crystal size distribution, crystal shape, etc.). In view of the significant influence of LLPS on nucleation mechanism and kinetics, which is associated with the regulation of crystalline products, we therefore review the research progress of LLPS in the crystallization process in the last 30 years and attempt to summarize the reasons for LLPS from the perspectives of thermodynamics, properties of solvent and solute, short-range attraction, and the nucleation pathway. Furthermore, we highlight the role of the dense liquid intermediate phase in nucleation by revisiting the progress of nucleation theory, especially the classical nucleation and two-step nucleation theory. Finally, we also discuss how to regulate the crystallization outcome with desired properties of crystals in the LLPS process (crystal size distribution, polymorphism, crystal habit, etc.) so as to inspire people about why and how to promote or avoid LLPS during the crystallization process.

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Section: Why Does Liquid–liquid Phase Separation Occur In the Crystal...mentioning

confidence: 99%

Review of Liquid–Liquid Phase Separation in Crystallization: From Fundamentals to Application

Zhang

Qiao

et al. 2021

Crystal Growth & Design

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“…Subsequently, the system has to climb a second free energy barrier, Δ G n ,two-step * , to order the molecules within the dense cluster in a crystalline-like fashion. A variety of different nucleation scenarios have been loosely labeled as two-step, from crystal nucleation in colloids (see section 2.1 ) or Lennard-Jones liquids (see section 2.2 ) to the formation of crystals of urea or NaCl (see section 2.5 ), not to mention biomineralization (see, e.g., refs ( 18 and 53 )) and protein crystallization (see, e.g., refs ( 54 and 55 )).…”

Section: Introductionmentioning

confidence: 99%

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

et al. 2016

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The nucleation of crystals in liquids is one of nature’s most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

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“…The term "clusters" refers to a large variety of objects that range in size from small multimers to mesoscopic domains [1] and arise as a consequence of monomer self-association in a large variety of soft materials [2]. Most often, clusters are discussed in reference to colloidal suspensions [3], where they exist in equilibrium with monomers, but they were also reported for proteins [4], synthetic clays [5] and metal nanoparticles [6].…”

Section: Introductionmentioning

confidence: 99%

Equilibrium clusters in suspensions of colloids interacting via potentials with a local minimum

Baumketner¹,

Cai²

2016

Condens. Matter Phys.

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In simple colloidal suspensions, clusters are various multimers that result from colloid self-association and exist in equilibrium with monomers.There are two types of potentials that are known to produce clusters: a) potentials that result from the competition between short-range attraction and long-range repulsion and are characterized by a global minimum and a repulsive tail and b) purely repulsive potentials which have a soft shoulder. Using computer simulations, we demonstrate in this work that potentials with a local minimum and a repulsive tail, not belonging to either of the known types, are also capable of generating clusters. A detailed comparative analysis shows that the new type of cluster-forming potential serves as a bridge between the other two. The new clusters are expanded in shape and their assembly is driven by entropy, like in the purely repulsive systems but only at low density. At high density, clusters are collapsed and stabilized by energy, in common with the systems with competing attractive and repulsive interactions.

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Nucleation of protein condensed phases

Cited by 12 publications

References 98 publications

Review of Liquid–Liquid Phase Separation in Crystallization: From Fundamentals to Application

Review of Liquid–Liquid Phase Separation in Crystallization: From Fundamentals to Application

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Equilibrium clusters in suspensions of colloids interacting via potentials with a local minimum

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