Nucleation: theory and applications to protein solutions and colloidal suspensions

RP Sear - Journal of Physics: Condensed Matter, 2007 - iopscience.iop.org
The status of our understanding of nucleation is reviewed. Both general aspects of
nucleation and those specific to protein solutions and colloidal suspensions are considered …

Equilibrium mechanisms of self-limiting assembly

MF Hagan, GM Grason - Reviews of modern physics, 2021 - APS
Self-assembly is a ubiquitous process in synthetic and biological systems, broadly defined
as the spontaneous organization of multiple subunits (macromolecules, particles, etc.) into …

[图书][B] Monte Carlo simulation in statistical physics

K Binder, DW Heermann, K Binder - 1992 - Springer
Roughly at the time (1987) when the manuscript for the first three chapters of the present
book was completed, several breakthroughs occurred. They had a profound influence on the …

The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies

BC Knott, M Haddad Momeni, MF Crowley… - Journal of the …, 2014 - ACS Publications
Glycoside hydrolases (GHs) cleave glycosidic linkages in carbohydrates, typically via
inverting or retaining mechanisms, the latter of which proceeds via a two-step mechanism …

Interplay between structure and size in a critical crystal nucleus

D Moroni, PR Ten Wolde, PG Bolhuis - Physical review letters, 2005 - APS
We study the kinetics of crystal nucleation of an undercooled Lennard-Jones liquid using
various path-sampling methods. We obtain the rate constant and elucidate the pathways for …

Crystal nucleation as the ordering of multiple order parameters

J Russo, H Tanaka - The Journal of Chemical Physics, 2016 - pubs.aip.org
Nucleation is an activated process in which the system has to overcome a free energy
barrier in order for a first-order phase transition between the metastable and the stable …

[图书][B] Advanced computer simulation approaches for soft matter sciences III

C Holm, K Kremer - 2008 - Springer
The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …

Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers

N Vergadou, DN Theodorou - Membranes, 2019 - mdpi.com
With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

Transition path sampling and other advanced simulation techniques for rare events

C Dellago, PG Bolhuis - … computer simulation approaches for soft matter …, 2009 - Springer
Computer simulations of molecular processes such as nucleation in first-order phase
transitions or the folding of a protein are often complicated by widely disparate time scales …

Simulation of vapor-liquid coexistence in finite volumes: A method to compute the surface free energy of droplets

M Schrader, P Virnau, K Binder - … Review E—Statistical, Nonlinear, and Soft …, 2009 - APS
When a fluid at a constant density ρ in between the densities of coexisting vapor (ρ v) and
liquid (ρ ℓ) at temperatures below criticality is studied in a (cubic) box of finite linear …