Welcome to the Reinhardt group pages

We are a computational chemistry group working in the broad field of statistical mechanics. We are interested in the behaviour of various materials, from atomic and molecular to soft condensed matter and biological systems. In particular, we are interested in phase behaviour, nucleation and self-assembly. Quantifying bulk phase behaviour requires extensive sampling of phase space, which would be prohibitively expensive using first-principles methods. At the same time, understanding the dynamics of a process from a microscopic perspective is often beyond the reach of experiment. As a result, clever simulation methods are required to be able to study such processes, and we are interested in developing suitable techniques to tackle different systems.

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Computing thermodynamic properties of materials

When designing practical applications of materials, it is rather useful to know to what extent they are thermodynamically stable. For example, the use of tin to seal fuel cans has been alleged to have contributed to the failure of Robert Scott's second expedition to the South Pole: metallic β-tin is thermodynamically unstable with respect to the brittle α-tin below 13 °C. The transition does not generally occur at 13 °C however, since β-tin can remain metastable to significantly lower temperatures.


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Phase behaviour of water

Water is one of the most well-studied substances in the physical sciences. This is not surprising in the light of its importance to our everyday lives, and indeed to life itself. Water is the only common substance that appears in all three basic states of matter – vapour, liquid and solid – under everyday conditions. Solid water has an especially large number of polymorphs, although some only appear at very high pressures that are not easily accessible to experiment.


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Phase separation in biological systems

Inside cells, it has been shown that there are regions where the local concentration of some molecules is very considerably higher than elsewhere. Such membraneless compartments are sometimes thought to result from compositional (‘liquid–liquid’) phase separation of proteins and nucleic acids, which is a physical process similar to how oil and water mixtures separate into oil- and water-rich regions.


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Self-assembly and nanotechnology

In the macroscopic world, we would never expect that if we were to shake a box containing parts of a model aeroplane, a perfectly assembled aeroplane would pop out. At the microscopic scale, however, this sort of behaviour is not quite as uncommon: for example, many viruses assemble their capsids spontaneously, without any external energy inputs.


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Thermo-orientation of molecules

If a system is placed between a hot and a cold reservoir so that a temperature gradient is established, it is natural to expect that there will also be a density gradient, since systems are less dense at higher temperatures. It is perhaps less obvious that anisotropic molecules will also adopt, on average, a preferred net orientation.


Recent Publications

Probing molecular and biophysical mechanisms of RNA and protein phase transitions with simulations and theory
PY Chew, R Collepardo-Guevara
Current Opinion in Structural Biology
(2025)
93
Probing the Microscopic Behavior of PFOS Clustering and Adsorption at LNAPL Interfaces; a PFOS–Water–Cyclohexane System
K Sookhak Lari, A Reinhardt, AC Warden, JL Rayner, GB Davis
Environmental science & technology
(2025)
59
Phase behaviour of multicomponent systems from computer simulations
PY Chew
(2025)
Recombinase-Controlled Multiphase Condensates Accelerate Nucleic Acid Amplification and CRISPR-Based Diagnostics.
A Homchan, M Patchsung, P Chantanakool, T Wongsatit, W Onchan, D Muengsaen, T Thaweeskulchai, M Tandean, T Sakpetch, S Suraritdechachai, K Aphicho, C Panchai, S Taiwan, N Horthongkham, T Sudyoadsuk, A Reinhardt, C Uttamapinant
J Am Chem Soc
(2025)
147
Chemically Informed Coarse-Graining of Electrostatic Forces in Charge-Rich Biomolecular Condensates.
A R Tejedor, A Aguirre Gonzalez, MJ Maristany, PY Chew, K Russell, J Ramirez, JR Espinosa, R Collepardo-Guevara
ACS central science
(2025)
11
Models and simulations of structural DNA nanotechnology reveal fundamental principles of self-assembly.
A Cumberworth, A Reinhardt
Chemical Society reviews
(2025)
54
Chemically-informed coarse-graining of electrostatic forces in charge-rich biomolecular condensates
A Tejedor, AA Gonzalez, J Maristany, PY Chew, K Russell, J Ramirez, J Espinosa, R Collepardo-Guevara
(2024)
Principles of assembly and regulation of condensates of Polycomb repressive complex 1 through phase separation (vol 42, 113136, 2023)
K Brown, PY Chew, S Ingersoll, JR Espinosa, A Aguirre, A Espinoza, J Wen, K Astatike, TG Kutateladze, R Collepardo-Guevara, X Ren
Cell reports
(2024)
43
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A Reinhardt, PY Chew, B Cheng
Journal of Chemical Physics
(2023)
159
Principles of assembly and regulation of condensates of Polycomb repressive complex 1 through phase separation.
K Brown, PY Chew, S Ingersoll, JR Espinosa, A Aguirre, A Espinoza, J Wen, K Astatike, TG Kutateladze, R Collepardo-Guevara, X Ren
Cell Reports
(2023)
42