Temperature, hydrostatic pressure, and osmolyte effects on liquid–liquid phase separation in protein condensates: physical chemistry and biological implications

H Cinar, Z Fetahaj, S Cinar, RM Vernon… - … A European Journal, 2019 - Wiley Online Library
Liquid–liquid phase separation (LLPS) of proteins and other biomolecules play a critical role
in the organization of extracellular materials and membrane‐less compartmentalization of …

[HTML][HTML] An insight into the mechanisms of homeostasis in extremophiles

A Somayaji, CR Dhanjal, R Lingamsetty… - Microbiological …, 2022 - Elsevier
The homeostasis of extremophiles is one that is a diamond hidden in the rough. The way
extremophiles adapt to their extreme environments gives a clue into the true extent of what is …

Large scale study of ligand–protein relative binding free energy calculations: actionable predictions from statistically robust protocols

AP Bhati, PV Coveney - Journal of Chemical Theory and …, 2022 - ACS Publications
The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high …

AP Bhati, S Wan, D Alfè, AR Clyde, M Bode… - Interface …, 2021 - royalsocietypublishing.org
The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

AP Bhati, A Hoti, A Potterton, MK Bieniek… - Journal of Chemical …, 2023 - ACS Publications
We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …

Current status of mining, modification, and application of cellulases in bioactive substance extraction

Y Hu, G Kang, L Wang, M Gao, P Wang… - Current Issues in …, 2021 - mdpi.com
Cellulases have been used to extract bioactive ingredients from medical plants; however,
the poor enzymatic properties of current cellulases significantly limit their application. Two …

Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

AP Bhati, S Wan, PV Coveney - Journal of Chemical Theory and …, 2024 - ACS Publications
Free energy calculations for protein–ligand complexes have become widespread in recent
years owing to several conceptual, methodological and technological advances. Central …

Insights into the Molecular-Level details of betaine interactions with Laccase under various thermal conditions

S Mojtabavi, M Jafari, N Samadi, F Mehrnejad… - Journal of Molecular …, 2021 - Elsevier
Laccase is a blue enzyme with a remarkable ability to eliminate environmental pollutants.
The use of the eco-friendly enzyme for removing ecological contaminants is extensive. In …

Energetic and thermodynamical aspects of the cyclodextrins-cannabidiol complex in aqueous solution: a molecular-dynamics study

AJ Da Silva, ES Dos Santos - European Biophysics Journal, 2020 - Springer
Cyclodextrins (CDs) are well-known carriers for encapsulating hydrophobic molecules,
while among cannabinoids, cannabidiol (CBD) has attracted considerable attention due to …

Insights into the thermophile diversity in hot springs of Pakistan

A Amin, I Ahmed, N Khalid, Y Zhang, M Xiao… - … in Eurasian Ecosystems …, 2018 - Springer
The hot springs are populated by mesophilic, thermotolerant, and hyperthermophilic
bacteria. These populations are diverse, and some of them show combinations of other …