Results 51 to 60 of about 10,775,451 (214)

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

Entropy, 2013
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of ...
Dirk Reith, Marco Hülsmann
doaj   +1 more source

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Quantum Chemical Study of the Structure and Properties of a Quinolysine Alkaloid Derivative Molecule

Қарағанды университетінің хабаршысы. Физика сериясы
Derivatives of quinolisidine alkaloids obtained from plants of the genus Lupinus and Anabasis is one of such important compounds from the point of view of searching for new biologically active substances.
K.B. Kopbalina, A.S. Makhmutova, D.M. Turdybekov, M.B. Smirnov, N.Kh. Ibraev   +4 more
doaj   +1 more source

Effect of terahertz irradiation on DNA damage repair in living cells

FEBS Open Bio, EarlyView.
We investigated the effect of terahertz (THz) wave irradiation on DNA double‐strand break (DSB) repair in living cells. We found that THz irradiation enhanced DSB repair at specific frequencies, whereas heat treatment inhibited it, indicating that this effect is nonthermal and frequency‐specific.
Yuya Ueno, Shota Yamazaki, Hiromichi Hoshina, Masahiko Harata   +3 more
wiley   +1 more source

Quantum Computer Systems for Scientific Discovery

, 2022
The great promise of quantum computers comes with the dual challenges of building them and finding their useful applications. We argue that these two challenges should be considered together, by codesigning full-stack quantum computer systems along with ...
Monroe, Christopher, Roetteler, Martin, Brown, Kenneth R, Alexeev, Yuri, Maunz, Peter, Bacon, Dave, Fefferman, Bill, DeMarco, Brian, Maslov, Dmitri, Lukin, Mikhail D, Carr, Lincoln D, Thompson, Jeff, Farhi, Edward, Savage, Martin J, Preskill, John, Lange, Michael, Kimmel, Shelby, Englund, Dirk R., Calderbank, Robert, Houck, Andrew, Kim, Jungsang, Lloyd, Seth, Chong, Frederic T, Gorshkov, Alexey V   +23 more
core   +1 more source

In silico and in vitro exploration of a tyrosinase for biocatalytic production of catechols

FEBS Open Bio, EarlyView.
Tyrosinase from Ralstonia pseudosolanacearum is a promising biocatalyst for producing valuable catechols from monophenol substrates. This tyrosinase is uniquely suited to this due to its high monophenolase : diphenolase ratio. We combined in silico docking and in vivo kinetic characterisation of this tyrosinase with 11 industrially relevant monophenols,
James Britton, Fang Zhao, Reeta Davis, Meg Walsh, Kevin E O'Connor, David O'Connell, Tanja Narancic   +6 more
wiley   +1 more source

Rapidly Achieving Chemical Accuracy with Quantum Computing Enforced Language Model

Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose QiankunNet-VQE, a transformer based language models enforced with quantum computing to learn and generate quantum states ...
Shang, Honghui, Zeng, Xiongzhi, Gong, Ming, Wu, Yangju, Guo, Shaojun, Qian, Haoran, Zha, Chen, Fan, Zhijie, Yan, Kai, Zhu, Xiaobo, Li, Zhenyu, Luo, Yi, Pan, Jian-Wei, Yang, Jinlong   +13 more
openaire   +2 more sources

Adenosine triphosphate as a modulator of protein interactions and stability

FEBS Open Bio, EarlyView.
ATP is best known as the cell's energy currency, but it also shapes how proteins fold, interact, aggregate and form biomolecular condensates. This review explains the emerging physical principles behind these effects, including weak binding to charged protein regions, magnesium‐dependent behaviour and concentration‐dependent control of protein ...
Shuyuan Tan, Robin Curtis
wiley   +1 more source

Heterotropic regulation and negative homotropic cooperativity

FEBS Open Bio, EarlyView.
We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea, Francesco Angelucci, Federica Arnesano, Gianmarco Pascarella, Patrizio Di Micco, Andrea Bellelli   +5 more
wiley   +1 more source