Results 71 to 80 of about 335,138 (268)

Polyacrylamide in glycerol solutions from an atomistic perspective of the energetics, structure, and dynamics

AIP Advances, 2020
All-atom molecular dynamics is used to investigate the structural, energetic, and dynamical properties of polyacrylamide (PAM) oligomers of different lengths solvated in pure glycerol, a 90:10 glycerol–water mixture, and pure water.
Scott D. Hopkins, Gideon K. Gogovi, Eric Weisel, Robert A. Handler, Estela Blaisten-Barojas   +4 more
doaj   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +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

Deep‐NCA: A deep learning methodology for performing noncompartmental analysis of pharmacokinetic data

CPT: Pharmacometrics & Systems Pharmacology
Noncompartmental analysis (NCA) is a model‐independent approach for assessing pharmacokinetics (PKs). Although the existing NCA algorithms are very well‐established and widely utilized, they suffer from low accuracies in the setting of sparse PK samples.
Gengbo Liu, Logan Brooks, John Canty, Dan Lu, Jin Y. Jin, James Lu   +5 more
doaj   +1 more source

Simulation of econometric models [PDF]

Proceedings of the 6th conference on Winter simulation, 1973
The purposes of this tutorial are to present some fundamental properties of econometric model structures relevant to effective understanding of simulation procedures, and to describe the use of simulation software for analysis and forecasting.The fundamental concepts of model specification are developed formally to provide a logical foundation for ...
openaire   +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

A fractional order SIR epidemic model with nonlinear incidence rate

Advances in Difference Equations, 2018
In this paper, a fractional order SIR epidemic model with nonlinear incidence rate is presented and analyzed. First, we prove the global existence, positivity, and boundedness of solutions.
Abderrahim Mouaouine, Adnane Boukhouima, Khalid Hattaf, Noura Yousfi   +3 more
doaj   +1 more source

Models in simulation [PDF]

Software & Systems Modeling, 2016
Jeff Gray 0001, Bernhard Rumpe
openaire   +1 more source

Models, Simulations, and Experiments [PDF]

, 2002
I discuss the difference between models, simulations, and experiments from an epistemological and an ontological perspective. I first distinguish between “static” models (like a map) and “dynamic” models endowed with the capacity to generate processes. Only the latter can be used to simulate.
openaire   +2 more sources

Modeling and simulation with INSIGHT [PDF]

Proceedings of the 18th conference on Winter simulation - WSC '86, 1986
The INSIGHT simulation language describes systems in a quick, simple, and compact fashion using a network representation. This description can be entered and simulated using novel interactive facilities that relieve the user of needing to know specific syntax, while promoting a greater understanding of model behavior.
openaire   +1 more source