A team of biochemists and mathematicians have developed a sophisticated geometric model to predict how a biological molecule will interact with water molecules, computing the results up to 20 times faster than other existing approaches.
These are snapshots from numerical relaxation of the two-plate system. A red region indicates the solute region without solvent.
Credit: Reproduced from the Journal of Chemical Physics. See: http://dx.doi.org/10.1063/1.4812839
This new approach may help researchers find new drugs to treat human diseases, said the team, who described their theoretical approach in the Journal of Chemical Physics, which is produced by AIP Publishing.
"Our research explores how water can change the shape of a molecule, how different molecules can get along well in water and, ultimately, how drug molecules can hit targets with the help of water," says Bo Li, professor of mathematics and senior scientist, National Science Foundation Center for Theoretical Biological Physics, University of California, San Diego.
Biological molecules such as DNA and proteins are the building blocks of living systems, and each molecule consists of many atoms. "How these molecules self-organize is crucial to maintaining a healthy system, because a missing or deformed atom within a molecule can lead to disease," explained Li.
The human body contains numerous biological molecules, many of which are surrounded by water, which can help change their shape and affect how they interact with other molecules in the body. Up to 60 percent of the human body is water, so it's essential that this solvent be considered.
"Many biological molecules are hydrophobic (water repelling), just like a drop of oil in water, but when mixed they will eventually blend together," said Li.
Being able to quickly predict the structure of biological molecules in water by using this new theoretical approach should help improve the ability of researchers to identify new targets and may reduce the need for expensive screening of millions of drug molecules in labs.
This work is part of a joint research program initiated in the lab of J. Andrew McCammon, Joseph E. Mayer Professor of Theoretical Chemistry, Distinguished Professor of Pharmacology, and Howard Hughes Medical Institute (HHMI), University of California, San Diego, and has been supported by a grant from the National Institutes of Health and HHMI.
The article, "Phase-Field Approach to Implicit Solvation of Biomolecules with Coulomb-Field Approximation," authored by Yanxiang Zhao, Yuen-Yick Kwan, Jianwei Che, Bo Li, and J.A. McCammon, is published in the Journal of Chemical Physics. See: http://dx.doi.org/10.1063/1.4812839ABOUT THE JOURNAL
Jason Socrates Bardi | EurekAlert!
Novel mechanisms of action discovered for the skin cancer medication Imiquimod
21.10.2016 | Technische Universität München
Second research flight into zero gravity
21.10.2016 | Universität Zürich
Researchers from the Institute for Quantum Computing (IQC) at the University of Waterloo led the development of a new extensible wiring technique capable of controlling superconducting quantum bits, representing a significant step towards to the realization of a scalable quantum computer.
"The quantum socket is a wiring method that uses three-dimensional wires based on spring-loaded pins to address individual qubits," said Jeremy Béjanin, a PhD...
In a paper in Scientific Reports, a research team at Worcester Polytechnic Institute describes a novel light-activated phenomenon that could become the basis for applications as diverse as microscopic robotic grippers and more efficient solar cells.
A research team at Worcester Polytechnic Institute (WPI) has developed a revolutionary, light-activated semiconductor nanocomposite material that can be used...
By forcefully embedding two silicon atoms in a diamond matrix, Sandia researchers have demonstrated for the first time on a single chip all the components needed to create a quantum bridge to link quantum computers together.
"People have already built small quantum computers," says Sandia researcher Ryan Camacho. "Maybe the first useful one won't be a single giant quantum computer...
COMPAMED has become the leading international marketplace for suppliers of medical manufacturing. The trade fair, which takes place every November and is co-located to MEDICA in Dusseldorf, has been steadily growing over the past years and shows that medical technology remains a rapidly growing market.
In 2016, the joint pavilion by the IVAM Microtechnology Network, the Product Market “High-tech for Medical Devices”, will be located in Hall 8a again and will...
'Ferroelectric' materials can switch between different states of electrical polarization in response to an external electric field. This flexibility means they show promise for many applications, for example in electronic devices and computer memory. Current ferroelectric materials are highly valued for their thermal and chemical stability and rapid electro-mechanical responses, but creating a material that is scalable down to the tiny sizes needed for technologies like silicon-based semiconductors (Si-based CMOS) has proven challenging.
Now, Hiroshi Funakubo and co-workers at the Tokyo Institute of Technology, in collaboration with researchers across Japan, have conducted experiments to...
14.10.2016 | Event News
14.10.2016 | Event News
12.10.2016 | Event News
21.10.2016 | Health and Medicine
21.10.2016 | Information Technology
21.10.2016 | Materials Sciences