Molecular dynamics simulation studies of the transport and adsorption of a charged macromolecule onto a charged adsorbent solid surface immersed in an electrolytic solution

Zhang, Xiaomin; Wang, Jee-Ching; Lacki, K.; Liapis, Athanasios I.

doi:10.1016/j.jcis.2004.04.048

Cited by 32 publications

(91 citation statements)

References 43 publications

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“…The significance, under some conditions, of phenomena such as intra-pore electrophoretic transport is becoming more fully appreciated (e.g., Liapis and Grimes, 2005) as are the molecular level interactions responsible for such phenomena. Recent publications by Zhang et al (2004bZhang et al ( , 2005a provide example of the use of such simulations in ion exchange, and their application to complex systems similar to those studied here. Faced with such complexity, scientists working with bioprocess optimization must have readily assimilated and applicable simplifications to use in daily operation.…”

Section: Discussionmentioning

confidence: 98%

An exclusion mechanism in ion exchange chromatography

Harinarayan

Mueller

Ljunglöf³

et al. 2006

Biotech & Bioengineering

136

107

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Protein dynamic binding capacities on ion exchange resins are typically expected to decrease with increasing conductivity and decreasing protein charge. There are, however, conditions where capacity increases with increasing conductivity and decreasing protein charge. Capacity measurements on two different commercial ion exchange resins with three different monoclonal antibodies at various pH and conductivities exhibited two domains. In the first domain, the capacity unexpectedly increased with increasing conductivity and decreasing protein charge. The second domain exhibited traditional behavior. A mechanism to explain the first domain is postulated; proteins initially bind to the outer pore regions and electrostatically hinder subsequent protein transport. Such a mechanism is supported by protein capacity and confocal microscopy studies whose results suggest how knowledge of the two types of IEX behavior can be leveraged in optimizing resins and processes. ß

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Section: Discussionmentioning

confidence: 98%

An exclusion mechanism in ion exchange chromatography

Harinarayan

Mueller

Ljunglöf³

et al. 2006

Biotech & Bioengineering

136

107

View full text Add to dashboard Cite

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“…As a first order approximation [17,26], the magnitude of (MT) z is characterized by the following expression (Eq. (6)) [31,54,55],…”

Section: Resultsmentioning

confidence: 99%

“…In a system with the charged adsorption sites on a flat surface and no flexible porous layer, the biomolecule effective mass transport coefficient has been found to be mainly a function of the distance from the charged interface [55,56]. To facilitate comparison, the calculated value of (MT) z at different locations in the porous polymeric medium are plotted as a function of the distance d from the nearest ligand [17,26] in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…To facilitate comparison, the calculated value of (MT) z at different locations in the porous polymeric medium are plotted as a function of the distance d from the nearest ligand [17,26] in Fig. 5 together with those from a charged flat surface [55,56]. While the effect of electrophoretic migration can be strong and lead to increased mass transport coefficients on a charged flat surface [55,56], it appears to be less signifi- cant inside a porous polymeric adsorbent medium where the effective mass transport coefficient could actually decrease.…”

Section: Resultsmentioning

confidence: 99%

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Design of Polymeric Porous Adsorbent Media and the Dynamic Behavior of Transport and Adsorption of Bioactive Molecules in Such Media

Liapis

Wang

2010

Chemie Ingenieur Technik

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A systematic methodology based on molecular dynamics (MD) modeling and simulation was developed to study ion exchange chromatography (IEC) that utilizes polymeric porous adsorbent media in which charged affinity ligands are linked to the base matrix of the porous media via a grafted polysaccharide extender. During its transport in a porous polymeric medium, a charged adsorbate biomolecule is found to exhibit decreased mass transport coefficients, changes in shape, orientation and lateral position, and to displace the counterions in the proximity of the adsorption site in order to become adsorbed. The ligand density distributions from the MD studies as well as other ligand density distributions of interest are considered in macroscopic continuum models and this leads to a multiscale modeling study of adsorption systems.

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“…Although the fundamental parameters of the solute transport in column adsorption can be adequately described by pore network models [1±4], there is a lack of understanding of the adsorption process for complex macromolecules such as proteins. Progress regarding this matter can be expected in future from current work using molecular simulation tools [5,6].…”

Section: Introductionmentioning

confidence: 99%

Shallow Bed Adsorption: Theoretical Background and Applications

et al. 2005

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The estimation of parameters for the design of chromatography columns at extremely small scale is required when the amount of feed stock or gel material is limited. The method of shallow bed adsorption, also known as zero length column or differential contactor allows the estimation of uptake kinetics and equilibria, at a scale of less than 100 lL bed volume. The shallow bed is an infinite bath, which assumes that the liquid phase concentration does not change during the process of adsorption. This is achieved by keeping the volume of the stationary phase negligibly small so that the bound material does not influence the liquid phase concentration. Several examples are given to demonstrate the usefulness of this method and a protocol is suggested as to how it can be implemented in process development.

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Molecular dynamics simulation studies of the transport and adsorption of a charged macromolecule onto a charged adsorbent solid surface immersed in an electrolytic solution

Cited by 32 publications

References 43 publications

An exclusion mechanism in ion exchange chromatography

An exclusion mechanism in ion exchange chromatography

Design of Polymeric Porous Adsorbent Media and the Dynamic Behavior of Transport and Adsorption of Bioactive Molecules in Such Media

Shallow Bed Adsorption: Theoretical Background and Applications

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