Results 231 to 240 of about 1,196,417 (299)

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost. [PDF]

J Chem Theory Comput
Berta D, Csóka J, Samu G, Nagy PR.
europepmc   +1 more source

A multiscale theory for network advection- reaction-diffusion. [PDF]

J Math Biol
Oliveri H, Cozzolino E, Goriely A.
europepmc   +1 more source

Microbe-engineered nanocatalysts for thermal, photo, and electrocatalytic green transformations: a critical review of structure-activity relationships and performance metrics. [PDF]

RSC Adv
Oyewole OA, Suleiman WR, Nmadu ME, Musa IO, Maddela NR, Abass KS.   +5 more
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AI-driven pilot platforms and computational pharmaceutics: accelerating innovation in small molecule drug development under industry 4.0 and 5.0 paradigms. [PDF]

Front Pharmacol
Luo K, Yang Y, Chachar S, Zhong C, Chen M, Xiong J, He L, Liu D, Baloch SK, Elshoura I, Chachar Z, Cai Y, Huang F.   +12 more
europepmc   +1 more source

The master molecule that built biology: How water shaped the chemistry of life. [PDF]

Protein Sci
DiGiacomo J, Rose GD, Williams LD.
europepmc   +1 more source

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Chemical Model of a Biological Reaction

Nature, 1957
WE were searching for a model of an enzymatic reaction in the hope that the relatively simple chemistry of the model reaction might throw some light on the enzyme reaction itself. In particular, we were interested in finding a model which would duplicate some of the properties of lipases, notably their ability to catalyse the hydrolysis of lipids and ...
A, GERO, C L, WITHROW
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A model for oscillating chemical reactions

Biophysical Chemistry, 1975
A simple theoretical model for a class of oscillating chemical reactions is investigated, which is inspired by Degn's analysis of the mechanism of Belousov-Zhabotinsky reactions. Although the model involves only one auto-catalytic path, as distinct from models presented hitherto, a limit-cycle behaviour is found for the concentrations, corresponding to
K, Tomita, K, Kitahara
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MODELING SHOCK-INDUCED CHEMICAL REACTIONS

International Journal of Computational Engineering Science, 2000
A computational method is presented for modeling shock-induced chemical reactions (SICR) in multi-material solid powder mixtures. The reacting materials are assumed to be imiscible, which limits the location of the chemical reaction to the material interface between the reactants.
IAN P. H. DO, DAVID J. BENSON
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Coarse-Grained Chemical Reaction Model

The Journal of Physical Chemistry B, 2004
We have developed a methodology for including effects of chemical reactions in coarse-grained computer simulations such as those that use the united atom approximation. The new coarse-grained chemical reaction model (CGCRM) adopts the philosophy of kinetic Monte Carlo approaches and includes a probabilistic element to predicting when reactions occur ...
Yaroslava G. Yingling, Barbara J. Garrison   +1 more
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