Insights into protein–ligand interactions: mechanisms, models, and methods

X Du, Y Li, YL Xia, SM Ai, J Liang, P Sang… - International journal of …, 2016 - mdpi.com
Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

Water as an active constituent in cell biology

P Ball - Chemical reviews, 2008 - ACS Publications
When Szent-Györgyi called water the “matrix of life”, 1 he was echoing an old sentiment.
Paracelsus in the 16th century said that “water was the matrix of the world and of all its …

Water mediation in protein folding and molecular recognition

Y Levy, JN Onuchic - Annu. Rev. Biophys. Biomol. Struct., 2006 - annualreviews.org
Water is essential for life in many ways, and without it biomolecules might no longer truly be
biomolecules. In particular, water is important to the structure, stability, dynamics, and …

Water activity in Venus's uninhabitable clouds and other planetary atmospheres

JE Hallsworth, T Koop, TD Dallas, MP Zorzano… - Nature …, 2021 - nature.com
The recent suggestion of phosphine in Venus's atmosphere has regenerated interest in the
idea of life in clouds. However, such analyses usually neglect the role of water activity, which …

Surface chemical heterogeneity modulates silica surface hydration

AM Schrader, JI Monroe, R Sheil… - Proceedings of the …, 2018 - National Acad Sciences
An in-depth knowledge of the interaction of water with amorphous silica is critical to
fundamental studies of interfacial hydration water, as well as to industrial processes such as …

Weighted persistent homology for osmolyte molecular aggregation and hydrogen-bonding network analysis

DV Anand, Z Meng, K Xia, Y Mu - Scientific reports, 2020 - nature.com
It has long been observed that trimethylamine N-oxide (TMAO) and urea demonstrate
dramatically different properties in a protein folding process. Even with the enormous …

Water structure and properties at hydrophilic and hydrophobic surfaces

J Monroe, M Barry, A DeStefano… - Annual Review of …, 2020 - annualreviews.org
The properties of water on both molecular and macroscopic surfaces critically influence a
wide range of physical behaviors, with applications spanning from membrane science to …

Modeling structure and flexibility of Candida antarctica lipase B in organic solvents

P Trodler, J Pleiss - BMC structural biology, 2008 - Springer
Background The structure and flexibility of Candida antarctica lipase B in water and five
different organic solvent models was investigated using multiple molecular dynamics …

A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of …

LB Pártay, G Hantal, P Jedlovszky… - Journal of …, 2008 - Wiley Online Library
A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces
seen at molecular resolution, a situation that regularly occurs in computer simulations. In the …

[图书][B] Interfacial and confined water

I Brovchenko, A Oleinikova - 2008 - books.google.com
Water in the proximity of a surface (interfacial water) is abundant on the earth. It is involved
in various physical and chemical processes and crucial for biological function. Despite …