Scientists at Tokyo Institute of Technology have developed a computational method based on large-scale molecular dynamics simulations to predict the cell-membrane permeability of cyclic peptides using a supercomputer. Their ...
Cell & Microbiology
Jul 13, 2021
0
6
Since the first known case of COVID-19 in December 2019, the disease has infected over 180 million people and killed nearly four million. A successful group of vaccines that target the coronavirus's spike protein has started ...
Molecular & Computational biology
Jul 6, 2021
0
5
An interdisciplinary team of researchers at the Indian Institute of Science (IISc) has used robust computer simulations to understand how HIV, the virus that causes AIDS, fuses with the host cell membrane. Published in the ...
Molecular & Computational biology
Feb 8, 2021
0
7
In the search for new medicines against diseases such as cancer, a Leiden team has developed a new workflow. This approach combines artificial intelligence (AI) with molecular modelling and is suitable for finding unknown ...
Materials Science
May 26, 2020
0
10
A widely used screening tool deployed in the early phases of drug discovery to weed out undesirable compounds is wrong so often it can't be trusted on its own, according to scientists at the University of North Carolina at ...
Biochemistry
Jul 11, 2017
0
2
Researchers from North Carolina State University have demonstrated that molecular dynamics simulations and machine learning techniques could be integrated to create more accurate computer prediction models. These "hyper-predictive" ...
Biochemistry
May 15, 2017
0
15
A new joint Russian-French-Japanese team has developed a computational model able to predict the properties of new molecules based on the analysis of fundamental chemical laws. The study, titled "Using AI methods for the ...
Analytical Chemistry
Jan 20, 2020
0
66
Big Data has become ubiquitous in recent years, and especially so in disciplines with heterogeneous and complex data patterns. This is particularly true for chemistry. In some ways, chemical compounds may be compared with ...
Analytical Chemistry
May 14, 2019
0
6
