Results 41 to 50 of about 105,165 (285)

A Comparison of Bimolecular Reaction Models for Stochastic Reaction Diffusion Systems [PDF]

, 2013
Stochastic reaction-diffusion models have become an important tool in studying how both noise in the chemical reaction process and the spatial movement of molecules influences the behavior of biological systems. There are two primary spatially-continuous
Agbanusi, Ikemefuna C., Isaacson, Samuel A.   +1 more
core   +1 more source

Integrating synthetic accessibility with AI-based generative drug design

Journal of Cheminformatics, 2023
Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized is not systematically taken into account during generation ...
Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gaston-Mathé, Nicolas Do Huu, Quentin Perron   +7 more
doaj   +1 more source

Rapid determination of apolipoprotein E genotype using a heteroduplex generator

Journal of Lipid Research, 1999
The apoE gene exhibits two common polymorphisms that have been associated with both coronary artery disease and Alzheimer's disease. The polymorphisms create the three allelic isoforms E2, E3, and E4 which are encoded by Cys–Cys, Cys–Arg, and Arg–Arg at ...
M.K. Bolla, N. Wood, S.E. Humphries
doaj   +1 more source

Efficiency of Energy Transduction in a Molecular Chemical Engine

, 2006
A simple model of the two-state ratchet type is proposed for molecular chemical engines that convert chemical free energy into mechanical work and vice versa. The engine works by catalyzing a chemical reaction and turning a rotor.
Alberts B., Astumian R. D., Astumian R. D., Astumian R. D., Astumian R. D., Bustamante C., Derényi I., Hill T. L., Itoh H., Jülicher F., Kinosita K., Lattanzi G., Lipowsky R., Lipowsky R., Noji H., Oosawa F., Parmeggiani A., Prost J., Reimann P., Rondelez Y., Sakaguchi H., Sasaki K., Sun S. X., Wang H., Wang H., Wang H., Woo H. J., Woo H. J., Xing J., Xing J., Xing J., Yasuda R.   +31 more
core   +1 more source

Net Electron Capture in Collisions of Multiply Charged Projectiles with Biologically Relevant Molecules

Atoms, 2020
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ...
Hans Jürgen Lüdde, Alba Jorge, Marko Horbatsch, Tom Kirchner   +3 more
doaj   +1 more source

The octet rule in chemical space: Generating virtual molecules

, 2017
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our
Hamaekers, Jan, Israels, Rafel, Maaß, Astrid   +2 more
core   +1 more source

Spectrum Generating Algebra for X$_{3}$ Molecules

Physical review. A, Atomic, molecular, and optical physics, 1995
15 pages, to appear in Physical Review ...
Bijker, R., Dieperink, A. E. L., Leviatan, A.   +2 more
openaire   +3 more sources

Metode Reversible Self-Dual untuk Konstruksi Kode DNA atas Lapangan Hingga GF(4)

Jambura Journal of Mathematics, 2022
The DNA molecule chain consists of two complementary strands composed of a sequence of four nucleotide bases, namely adenine (A), cytosine (C), guanine (G) and thymine (T).
Juli Loisiana Butar-Butar, Misa Br. Bukit   +1 more
doaj   +1 more source

A Fast, Low-Cost and Simple Method for Predicting Atomic/Inter-Atomic Properties by Combining a Low Dimensional Deep Learning Model with a Fragment Based Graph Convolutional Network

Crystals, 2022
Calculations with high accuracy for atomic and inter-atomic properties, such as nuclear magnetic resonance (NMR) spectroscopy and bond dissociation energies (BDEs) are valuable for pharmaceutical molecule structural analysis, drug exploration, and ...
Peng Gao, Zonghang Liu, Jie Zhang, Jia-Ao Wang, Graeme Henkelman   +4 more
doaj   +1 more source

Drug transport mechanism of P-glycoprotein monitored by single molecule fluorescence resonance energy transfer

, 2011
In this work we monitor the catalytic mechanism of P-glycoprotein (Pgp) using single-molecule fluorescence resonance energy transfer (FRET). Pgp, a member of the ATP binding cassette family of transport proteins, is found in the plasma membrane of animal
Boersch, Michael, Ernst, Stefan, Verhalen, Brandy, Wilkens, Stephan, Zarrabi, Nawid   +4 more
core   +1 more source