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 …
Halogenated Zn2+ Solvation Structure for Reversible Zn Metal Batteries
Rechargeable aqueous Zn metal batteries have become promising candidates for large-
scale electrochemical energy storage owing to their high safety and affordable low cost …
scale electrochemical energy storage owing to their high safety and affordable low cost …
Coordination modulation of hydrated zinc ions to enhance redox reversibility of zinc batteries
S Chen, D Ji, Q Chen, J Ma, S Hou, J Zhang - Nature Communications, 2023 - nature.com
The dendrite growth of zinc and the side reactions including hydrogen evolution often
degrade performances of zinc-based batteries. These issues are closely related to the …
degrade performances of zinc-based batteries. These issues are closely related to the …
Efficient evaluation of electrostatic potential with computerized optimized code
J Zhang, T Lu - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for
many computational chemical tasks like restrained ESP charge fitting or quantum …
many computational chemical tasks like restrained ESP charge fitting or quantum …
Modulating electrolyte structure for ultralow temperature aqueous zinc batteries
Rechargeable aqueous batteries are an up-and-coming system for potential large-scale
energy storage due to their high safety and low cost. However, the freeze of aqueous …
energy storage due to their high safety and low cost. However, the freeze of aqueous …
Learning functional properties of proteins with language models
Data-centric approaches have been used to develop predictive methods for elucidating
uncharacterized properties of proteins; however, studies indicate that these methods should …
uncharacterized properties of proteins; however, studies indicate that these methods should …
Diffusion-based molecule generation with informative prior bridges
AI-based molecule generation provides a promising approach to a large area of biomedical
sciences and engineering, such as antibody design, hydrolase engineering, or vaccine …
sciences and engineering, such as antibody design, hydrolase engineering, or vaccine …
[HTML][HTML] The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA
Abstract The SARS-CoV-2 nucleocapsid (N) protein is an abundant RNA-binding protein
critical for viral genome packaging, yet the molecular details that underlie this process are …
critical for viral genome packaging, yet the molecular details that underlie this process are …
ff19SB: amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …