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[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …
as a transformative force, bridging the realms of biology and technology. This paper …
[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
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 …
Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study
Aims A new human coronavirus (HCoV), which has been designated SARS-CoV-2, began
spreading in December 2019 in Wuhan City, China causing pneumonia called COVID-19 …
spreading in December 2019 in Wuhan City, China causing pneumonia called COVID-19 …
Anti-HCV, nucleotide inhibitors, repurposing against COVID-19
Aims A newly emerged Human Coronavirus (HCoV) is reported two months ago in Wuhan,
China (COVID-19). Until today> 2700 deaths from the 80,000 confirmed cases reported …
China (COVID-19). Until today> 2700 deaths from the 80,000 confirmed cases reported …
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 …
Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
A global review on short peptides: frontiers and perspectives
Peptides are fragments of proteins that carry out biological functions. They act as signaling
entities via all domains of life and interfere with protein-protein interactions, which are …
entities via all domains of life and interfere with protein-protein interactions, which are …
Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …