Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Relative binding free energy calculations in drug discovery: recent advances and practical considerations
Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …
of structure-based drug design for decades due to the putative value it would bring to the …
Stretchable graphene–hydrogel interfaces for wearable and implantable bioelectronics
Soft, stretchable and biocompatible conductors are required for on-skin and implantable
electronics. Laser-induced graphene (LIG) can offer tuneable physical and chemical …
electronics. Laser-induced graphene (LIG) can offer tuneable physical and chemical …
Safe electrolyte for long-cycling alkali-ion batteries
Safety is essential to battery sustainability, particularly considering that flammable organic
molecules still dominate the electrolyte formulation. For a single electrolyte chemistry …
molecules still dominate the electrolyte formulation. For a single electrolyte chemistry …
Reunderstanding aqueous Zn electrochemistry from interfacial specific adsorption of solvation structures
Although sulfate-and sulfonate-based electrolytes have been widely used in the study of
aqueous zinc-ion batteries (AZIBs), discrepancies in the faradaic reaction kinetics of cation …
aqueous zinc-ion batteries (AZIBs), discrepancies in the faradaic reaction kinetics of cation …
Tailoring electrolyte solvation for Li metal batteries cycled at ultra-low temperature
Lithium metal batteries hold promise for pushing cell-level energy densities beyond 300 Wh
kg− 1 while operating at ultra-low temperatures (below− 30° C). Batteries capable of both …
kg− 1 while operating at ultra-low temperatures (below− 30° C). Batteries capable of both …
An Anti‐Freezing Hydrogel Electrolyte for Flexible Zinc‐Ion Batteries Operating at− 70° C
Y Shi, R Wang, S Bi, M Yang, L Liu… - Advanced Functional …, 2023 - Wiley Online Library
Aqueous zinc‐ion batteries (ZIBs) are considered as the promising candidate of flexible
energy storage devices due to their high safety, eco‐friendliness, and low‐cost. However …
energy storage devices due to their high safety, eco‐friendliness, and low‐cost. However …
High-entropy electrolytes for practical lithium metal batteries
Electrolyte engineering is crucial for improving battery performance, particularly for lithium
metal batteries. Recent advances in electrolytes have greatly improved cyclability by …
metal batteries. Recent advances in electrolytes have greatly improved cyclability by …
Forces are not enough: Benchmark and critical evaluation for machine learning force fields with molecular simulations
Molecular dynamics (MD) simulation techniques are widely used for various natural science
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against Mpro and cathepsin L
MD Sacco, C Ma, P Lagarias, A Gao, JA Townsend… - Science …, 2020 - science.org
The main protease (Mpro) of SARS-CoV-2 is a key antiviral drug target. While most Mpro
inhibitors have a γ-lactam glutamine surrogate at the P1 position, we recently found that …
inhibitors have a γ-lactam glutamine surrogate at the P1 position, we recently found that …