Thermodynamic forces from protein and water govern condensate formation of an intrinsically disordered protein domain
Liquid-liquid phase separation (LLPS) can drive a multitude of cellular processes by
compartmentalizing biological cells via the formation of dense liquid biomolecular …
compartmentalizing biological cells via the formation of dense liquid biomolecular …
Origin of low melting point of ionic liquids: dominant role of entropy
T Endo, K Sunada, H Sumida, Y Kimura - Chemical Science, 2022 - pubs.rsc.org
Ionic liquids (ILs) are salts with an extremely low melting point. Substantial efforts have been
made to address their low melting point from the enthalpic standpoint (ie interionic …
made to address their low melting point from the enthalpic standpoint (ie interionic …
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of
We present a comprehensive methodology to enable the addition of van der Waals (vdW)
corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation …
corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation …
[HTML][HTML] The ribosome lowers the entropic penalty of protein folding
Most proteins fold during biosynthesis on the ribosome, and co-translational folding
energetics, pathways and outcomes of many proteins have been found to differ considerably …
energetics, pathways and outcomes of many proteins have been found to differ considerably …
Sequence-Dependent Orientational Coupling and Electrostatic Attraction in Cation-Mediated DNA–DNA Interactions
Condensation of DNA is vital for its biological functions and controlled nucleic acid
assemblies. However, the mechanisms of DNA condensation are not fully understood due to …
assemblies. However, the mechanisms of DNA condensation are not fully understood due to …
Addressing dynamics at catalytic heterogeneous interfaces with DFT-MD: anomalous temperature distributions from commonly used thermostats
V Korpelin, T Kiljunen, MM Melander… - The Journal of …, 2022 - ACS Publications
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for
studying the chemistry of heterogeneous interfacial systems under operational conditions …
studying the chemistry of heterogeneous interfacial systems under operational conditions …
Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential
We present a general-purpose machine learning (ML) interatomic potential for carbon and
hydrogen which is capable of simulating various materials and molecules composed of …
hydrogen which is capable of simulating various materials and molecules composed of …
An integrated machine learning approach delineates an entropic expansion mechanism for the binding of a small molecule to α-synuclein
The mis-folding and aggregation of intrinsically disordered proteins (IDPs) such as α-
synuclein (αS) underlie the pathogenesis of various neurodegenerative disorders. However …
synuclein (αS) underlie the pathogenesis of various neurodegenerative disorders. However …
Ab-initio simulation studies of chromium solvation in molten fluoride salts
Understanding molten salt chemistry is essential in ongoing research of the molten salt
nuclear reactor (MSR). In this context, detailed understanding of the mechanisms underlying …
nuclear reactor (MSR). In this context, detailed understanding of the mechanisms underlying …
On the different faces of the supercritical phase of water at a near-critical temperature: Pressure-induced structural transitions ranging from a gaslike fluid to a plastic …
The present study reports a systematic analysis of a wide variety of structural,
thermodynamic, and dynamic properties of supercritical water along the near-critical …
thermodynamic, and dynamic properties of supercritical water along the near-critical …