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Analytical Chemistry Nov 29, 2022

Quantum algorithm of the direct calculation of energy derivatives developed for molecular geometry optimization

In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great attention as one of the most ...

Analytical Chemistry Nov 28, 2022

Math approach may make drug discovery more effective, efficient

Researchers at The University of Texas at Dallas and Novartis Pharmaceuticals Corp. have devised a computer-based platform for drug discovery that could make the process more effective, more efficient and less costly.

Molecular & Computational biology Nov 21, 2022

Molecular motion of proteins reveals previously unseen binding sites that could be targets for new drug molecules

Some of the toughest challenges in treating disease are presented by "undruggable" proteins whose structures and roles in disease are known but are seemingly unable to be targeted by drugs that will bind to them. Researchers ...

Plants & Animals Nov 17, 2022

Chemical defenses may not protect Antarctic seafloor animals, jeopardizing their value for drug discovery

Long-lived sponges, intestine-like worms, colonies of sea squirts and many other cold-loving animals populate the seafloor around Antarctica. But the arrival of outsiders—borne in ships' ballast water, on plastic refuse ...

Analytical Chemistry Nov 17, 2022

The world's largest quantum chemistry dataset to empower new materials design and drug discovery

Predicting the properties of an object is a most natural task for machine learning (ML) algorithms, and molecules or crystals are not an exception. Every drug discovery or materials design pipeline depends on the ability ...

Other Nov 17, 2022

Drug discovery and development—in space

Carrying out scientific experiments in space allows scientists to study and make drugs without gravity, which can lead to surprising results that improve research back on Earth. According to a cover story in Chemical & Engineering ...

Biochemistry Nov 16, 2022

Can AI transform the way we discover new drugs?

The world's aging population, the growing burden of chronic and infectious diseases, and the emergence of novel pathogens have made the need for new treatments more urgent than ever. Yet, discovering a new drug and bringing ...

Cell & Microbiology Nov 15, 2022

A novel method for generating naive human iPS cells with significantly higher differentiation potency

A joint research team led by Dr. Akira Kunitomi, a former postdoctoral fellow at CiRA (currently a researcher at the Gladstone Institute of Cardiovascular Disease), and ID Pharma Co., Ltd., has established a new method for ...

Molecular & Computational biology Nov 9, 2022

Pacemaker channel discovery could lead to better heart drugs

The mechanism by which fat-related molecules called lipids regulate pacemaker ion channel proteins, which help control the heart rhythm, has been revealed in a study from researchers at Weill Cornell Medicine.

Biotechnology Nov 8, 2022

3D protein structure predictions made by AI could boost cancer research and drug discovery

In a living being, proteins make up roughly everything: from the molecular machines running every cell's metabolism, to the tip of your hair. Encoded in the DNA, a protein may be represented as a thread of hundreds of individual ...

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