alchemical free energy calculations
calculations to estimate the free energy change during a chemical reaction.
scientific: biotechnologydrug discovery / computational chemistry
Alchemical free energy calculations are used in drug discovery to predict how well a molecule will bind to a target protein. This information can be used to prioritize compounds for further testing.
compound designs
the process of creating new molecules with specific properties.
scientific: biotechnologydrug discovery / chemical synthesis
Compound designs are a crucial part of the drug discovery process. Chemists use their knowledge of chemistry and biology to create new molecules that may have therapeutic effects.
chemists
scientists who study the properties and reactions of chemicals.
job role: biotechnologyresearch and development / drug discovery
Chemists play a vital role in drug discovery by designing, synthesizing, and testing new molecules.
COVID Moonshot
a global initiative to rapidly develop new treatments for COVID-19.
program: biotechnologypublic health / drug discovery
The COVID Moonshot is a collaborative effort involving scientists, researchers, and pharmaceutical companies worldwide. Its goal is to accelerate the development of safe and effective therapies for COVID-19.
synthesis
the process of creating complex molecules from simpler starting materials.
scientific: biotechnologydrug discovery / chemical synthesis
Synthesis is a fundamental step in drug discovery. Chemists use various techniques to synthesize new molecules with desired properties.
SARS-CoV-2
the virus that causes COVID-19.
scientific: healthcareinfectious disease / virology
SARS-CoV-2 is a highly contagious virus that can cause severe respiratory illness. It has spread globally, leading to the COVID-19 pandemic.
main viral protease (Mpro)
an enzyme essential for the replication of SARS-CoV-2.
scientific: healthcareinfectious disease / virology
The main viral protease (Mpro) is a critical target for antiviral drugs. Inhibiting this enzyme can prevent the virus from replicating and spreading.
RCSB
Protein Data Bank.
organization: biotechnologyresearch / structural biology
The RCSB Protein Data Bank is a publicly accessible database of 3D structures of proteins and other biological macromolecules.
X-ray structures
3D images of molecules obtained using X-ray diffraction.
scientific: biotechnologystructural biology / crystallography
X-ray structures provide detailed information about the shape and arrangement of atoms within a molecule.
RUNs
repetitions of a computational experiment.
program: biotechnologycomputational science / simulations
RUNs are used to explore different scenarios and conditions in simulations. Increasing the number of RUNs typically improves the accuracy and reliability of the results.
SARS-CoV-2 main viral potease (Mpro) with ligand bound, from the RCSB.