Dynamics models chemical. Medical search. Frequent questions

The implemented routines analyze the protein environment of water molecules in molecular dynamics (MD) simulations and can differentiate between hydrogen bonded waters as well as waters in a protein environment of hydrophobic, charged, or aromatic atom groups. (acs.org)
Model Hamiltonians constructed from quantum chemistry calculations and molecular dynamics simulations are widely used for simulating nonadiabatic dynamics in the condensed phase. (aip.org)
Rarefied Gas Dynamics: Theory and Simulations, Vol. 159 of Prog. (crossref.org)
In this PhD the goal is to design and implement a method for characterizing the conformational dynamics of protein-RNA complexes using the set of trajectories generated from MD simulations in a systematic way. (loria.fr)
CFD modelling of GDI engines typically covers the simulations of spray, mixture formation and combustion processes. (brookes.ac.uk)
Inspired by the transient testing experiments we carried out molecular dynamics simulations of stress drops in the regimes similar to those experimentally performed, with the aim to explore the mechanisms responsible for GB accommodation and to verify whether dislocations are still emitted when strain rates after the stress drops are up to 2 or 3 orders of magnitude lower than those usually applied in atomistic deformation simulations. (psi.ch)
Unzip this archive in your Easy Java/JavaScript Simulations (EjsS) workspace to compile and run this model using EJS 5.2 or above. (compadre.org)
Another aspect of Hirst's research focuses on the study of protein-ligand interactions, using techniques including QSAR, machine learning, neural networks, docking, molecular dynamics (MD) simulations and quantum chemistry. (nottingham.ac.uk)
In recent years, a novel research direction was initiated with a focus on the mathematical modelling, advanced computational simulations, and state-of-art experiments based on the combined particle imaging velocimetry (PIV) and magnetic resonance imaging (MRI) to mimic complex blood and air flows in the patient-specific cardiovascular and respiratory systems. (tudelft.nl)
Shear-induced undulation of smectic-A: Molecular dynamics simulations vs. analytical theory. (mpg.de)
Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations. (mpg.de)
Molecular dynamics simulations of aqueous trimethylamine N-oxide solution and room temperature ionic liquids to reveal their microscopic dynamics. (mpg.de)
Nanoconfined Water: Molecular dynamics simulations of cavities, model ice-pores, and modified carbon nanotube pores with applications related to ratchets and chemical pumps. (uci.edu)
Simulations were conducted using the calibrated CFD model to investigate the effects of sprinkler location, water flow rate, and sprinkler activation temperature on the suppression of conveyor belt fires. (cdc.gov)
Applications of quantum chemical calculations to investigations of molecular and materials properties, as well as development and applications of classical reaction dynamics simulations. (lu.se)
In the former projects atomistic and coarse-grained molecular dynamics and Monte Carlo simulations will be used together with experimental techniques such as scattering and circular dichroism, whereas the third project is focused on atomistic simulations solely. (lu.se)

Set against this background, the present review reports on the recent developments in chemical kinetic modelling of gasoline fuels and CFD numerical studies for GDI engines emphasizing the combustion and emission stages. (brookes.ac.uk)
Many of these phenomena and processes involve chemical reactions, hence chemical kinetic modelling is another important research activity at the division. (lu.se)

Construct an initial mathematical model for a real world process. (bath.ac.uk)
The present study uses the integration of probabilistic mathematical models and experimental data on MMR − versus MMR + cells to describe the effects of IUdR incorporation upon the cell cycle for the purpose of increasing IUdR-mediated radiosensitivity in MMR − cells. (aacrjournals.org)
These mathematical models will be modified and used to maximize therapeutic gain in MMR − tumors versus MMR + normal tissues by predicting the optimal dose of IUdR and optimal timing for IR treatment to increase the synergistic action using xenograft models and, later, in clinical trials. (aacrjournals.org)
Parameter Estimation of Preferential Crystallization Using a Detailed Mathematical Model. (mpg.de)
Mathematical modelling of tumour volume dynamics in response to stereotactic ablative radiotherapy for non-small cell lung cancer. (bvsalud.org)

2) Nonlinear equations: modelling with nonlinear rates, Michaelis-Menten-kinetics, unique existence of solutions, linearisation at equilibria, stability, preservation of positivity and funnel theorems, the phase plane method, simple examples of bifurcation scenarios. (bath.ac.uk)
A unifying explanation of primary generalized seizures through nonlinear brain modeling and bifurcation analysis. (springer.com)

A model for collision processes in gases. (crossref.org)
The projects provide a practical introduction to processes that occur in chemical engineering operations. (queensu.ca)
Introduction to the fundamentals and principles of chemical engineering, with applications to chemical and biochemical processes, via an analysis of processing units including distillation, crystallization and combustion. (queensu.ca)
Threshold - (D minus grade) Basic understanding of knowledge (subject-specific theories, concepts and principles) of the processes of sediment dynamics based on the directly taught programme;Basic ability to define and solve numerical problems using appropriate techniques, and to interpret the results. (bangor.ac.uk)
Have demonstrable knowledge of the physical, chemical and biological factors that control cohesion and flocculation processes. (bangor.ac.uk)
Photoinduced processes in complex systems can be modeled as a sequence of events initiated by the absorption of a photon. (lu.se)
make these clusters ideal as model systems to understand how the primary sequence of processes is affected by surrounding atoms or molecules. (lu.se)

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. (wikipedia.org)
The EJS Molecular Dynamics Exploration JavaScript Model shows the dynamics of simple atoms and molecules in a two-dimensional container. (compadre.org)
Computational modelling of functional molecules and materials. (lu.se)
Transit and day-side emission spectra contain the faint signatures of atoms and molecules, which we use to understand the chemistry, structure and dynamics of the atmosphere. (lu.se)

Computational fluid dynamics (CFD) lets us solve the governing equations for fluid dynamics for complex engineering problems. (uis.no)
Specific topics include conservation equations for mass and energy, process flow diagrams, material and energy balances, chemical reaction fundamentals, and applications of the First Law of Thermodynamics. (queensu.ca)

This issue is particularly important for computational models of protein dynamics, such as the elastic network model (ENM), since the amplitude of the predicted internal motion is commonly calibrated using B-factor data. (nih.gov)
Two computational models have been developed. (aacrjournals.org)
Trimeric oligomers of two alternative CESA computational models corresponded well with individual lobe geometry. (osti.gov)
In this chapter we present a review of computational models for studying the dynamic mechanisms that describe the function of the human brain, with a specific focus on epilepsy. (springer.com)

For systems that obey the ergodic hypothesis, the evolution of one molecular dynamics simulation may be used to determine the macroscopic thermodynamic properties of the system: the time averages of an ergodic system correspond to microcanonical ensemble averages. (wikipedia.org)
The Molecular Dynamics Exploration was developed by Wolfgang Christian at Davidson College using the Easy Java/JavaScript Simulation (EjsS) modeling and authoring tool created by Francisco Esquembre. (compadre.org)
Kinetics of the shear-induced isotropic-to-lamellar transition of an amphiphilic model system: A nonequilibrium molecular dynamics simulation study. (mpg.de)
Shear-induced parallel-to-perpendicular orientation transition in the amphiphilic lamellar phase: A nonequilibrium molecular-dynamics simulation study. (mpg.de)
Nonequilibrium molecular dynamics simulation study on the orientation transition in the amphiphilic lamellar phase under shear flow. (mpg.de)
Molecular dynamics simulation of the phase behavior of lamellar amphiphilic model systems. (mpg.de)
Nonequilibrium molecular dynamics simulation of shear-induced alignment of amphiphilic model systems. (mpg.de)

On the other hand, computational approaches have been developed to investigate the conformational dynamics in proteins [4,5,6]. (loria.fr)
To introduce basic approaches to the analysis of differential-equation/difference-equation models. (bath.ac.uk)
NSF DMS-1159937 (PI C. Liu): FRG: Collaborative Research: Variational Multiscale Approaches to Biomolecular Structure, Dynamics and Transport, 2012-2015. (iit.edu)
My personal goal is to see the transfer of knowledge, models, computer codes, and experimental approaches from my engineering Lab to practical clinical applications. (tudelft.nl)
Our chapter introduces some of the key concepts of epilepsy from a clinical perspective, before describing some of the classical approaches to modelling brain activity across multiple levels of description. (springer.com)
During the meeting, the ATSDR technical team provided overviews and technical details pertaining to the modeling approaches and activities performed to date. (cdc.gov)
While documentation to the same degree as a uum of increasingly data-informed approaches to dose- model proposed for use in risk assessment is unnecessary, response characterization that increasingly incorporate understanding of the alternatives considered is important more information and as such, contribute to better under- in supporting the model structure eventually selected ( Bar- standing and precision in estimating risks. (cdc.gov)
Methods in Chemical Process Safety, Volume One publishes fully commissioned reviews across the field of process safety, risk assessment, and management and loss prevention, with this volume focusing on the process of learning from experience, elements of process safety management, human factors in the chemical process industries, and the regulation of chemical process safety, including current approaches and their effectiveness. (lu.se)

Recently we have shown that a coarse-grained model based on the primitive model, that has been used for modelling polyelectrolytes for over 30 years, works well for a range of IDPs where electrostatics governs the intra- and intermolecular interactions [1]. (lu.se)

The first is a stochastic model of the progression of cell cycle states, which is applied to experimental data for two synchronized isogenic MMR + and MMR − colon cancer cell lines treated with and without IUdR. (aacrjournals.org)
The experimental data is modelled using density functional theory (DFT) and molecular modelling. (dtu.dk)
How this eﬀects a TR-WAXS structural analysis was studied through the modelling of simulated TR-WAXS experimental data. (dtu.dk)
To overcome this problem we develop a method that combines a computational structural modeling (which delivers atomic-resolution structures) with experimental data (which provides information about the population of different states). (lu.se)

chemical reactions and the chemostat. (bath.ac.uk)
Machine learning for yield prediction for chemical reactions using in situ sensors JOURNAL OF MOLECULAR GRAPHICS & MODELLING. (nottingham.ac.uk)
SciFinder-N provides access to the world's most comprehensive and authoritative source of references, substances and reactions in chemistry, chemical engineering, food, biomedicine and related sciences. (lu.se)
It contains the PatentPak modul, which can quickly localize chemical information within patents, and chemical reactions are documented in greater details. (lu.se)

Accuracy of Calculated Chemical Shifts in Carbon 1s Ionization Energies from Single-Reference ab Initio Methods and Density Functional Theory. (uib.no)

Nonadiabatic dynamics was simulated using mixed quantum-classical techniques, including the linearized semiclassical and symmetrical quasiclassical dynamics with the mapping Hamiltonians, mean-field Ehrenfest, and mixed quantum-classical Liouville dynamics in two-state, three-state, and four-state harmonic models of the triad system. (aip.org)
The success of Hirst's quantum chemical research is reflected in the number of collaborations with biomolecular experimentalists. (nottingham.ac.uk)

Resultant hybrid light-matter states exhibit energy level shifts, are delocalized over many molecular units, and have a different excited-state potential energy landscape, which leads to modified exciton dynamics. (lu.se)

2021. Bioaccumulation Screening of Neutral Hydrophobic Organic Chemicals in Air-Breathing Organisms Using In Vitro Rat Liver S9 Biotransformation Assays . (sfu.ca)
2021. Deconvoluting thermodynamics from biology in the aquatic food web model . (sfu.ca)
US-Israel BSF Grant (CoPIs C. Liu, R. S. Eisenberg, and N. S. Gavish): Continuum Mean-Field Models with Steric Effects: Gating in Ionic Channels, 2017-2021. (iit.edu)

Chemical Engineering and Engineering Chemistry students may be required to pay ancillary fees for course related learning materials, safety equipment and field trips. (queensu.ca)
The course consists of the following: -the environmental work at Chemistry Center and Lund University -hazards concerning chemicals -protection gear -safety regulations -laws and regulations for environmental safety -hazard evaluations -accidents. (lu.se)
Chemistry Chemical Physics. (lu.se)

Dynamical models based upon known interactions between these master genes, such as mutual antagonism and autoregulation, fail to make the system bistable, a desired feature for robust lineage determination. (lu.se)

As such, it provides a transparent basis for defining the suf- ical events with respect to mode of action and the ficiency of data on mode of action that is needed to inform strengths and limitations of available model and data, the use of physiologically based pharmacokinetic models in e.g., sensitivity analyses, risk assessment. (cdc.gov)
4. Model evaluation i.e., independent review,will assist risk ure of model characterization and documentation that is assessors in their decisions of whether and how to use optimal for application in risk assessment. (cdc.gov)
For example, modellers often try pharmacokinetic model, particularly a physiologically several alternative structures as they attempt to reconcile based pharmacokinetic (PBPK) model, to contribute to a the available data and the description of the biology in risk assessment. (cdc.gov)

Progress in combustion modelling for both homogeneous and stratified charge modes is discussed thoroughly. (brookes.ac.uk)
The majority of soot models have been previously applied in diesel combustion systems and flame configurations. (brookes.ac.uk)
Sau-Hai (Harvey) Lam, who developed influential theories in fluid mechanics, combustion and plasma dynamics and helped shape engineering education at Princeton, died Oct. 29 in Plainsboro, New Jersey. (princeton.edu)
Marcus Aldén was the first Head of Division that now included laser-based measurements of combustion and sparks as well as chemical modelling of combustion. (lu.se)

Numerical modeling of water spray suppression of conveyor belt fires in a large-scale tunnel. (cdc.gov)

B.N. Jiang, The Least-Squares Finite Element Method: Theory and Applications in Computational Fluid Dynamics and Electromagnetics, Springer, 1998. (crossref.org)
Led by the Department of Geosciences at Goethe University Frankfurt, an international team of geologists has now succeeded in analyzing whiteschist from the Alps so precisely by means of computer modeling that it calls a previous theory about plate movement into question. (innovations-report.com)

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution. (mpg.de)
On the Origins of Core-Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycine(aq). (uib.no)
Resonance Group, Chemical of the globular proteins bovine pancreatic trypsin inhibitor (BPTI) and Center, Lund University ubiquitin in aqueous solution. (lu.se)

Negative stain TEM and image averaging showed the triangularity of a recombinant CESA cytosolic domain, consistent with previous modeling of its trimeric nature from small angle scattering (SAXS) data. (osti.gov)
Six trimeric SAXS models nearly filled the space below an average FF-TEM image of the rosette CSC. (osti.gov)

2022. Development and testing of a mechanistic model for wetland treatment of neutral and polar organic contaminants in oil sands process-affected water: Application to the Kearl Treatment Wetland in Alberta, Canada. (sfu.ca)

My question is, assuming that the fluid levels in each piston reach the heads (such that no compressible air is present), when piston head 1 moves down, how do I model the response in piston head 2? (crazyengineers.com)
To complement the findings based on experimental and optical techniques, computational fluid dynamics (CFD) modelling has been widely utilized to study the in-cylinder physical and chemical events. (brookes.ac.uk)
In this course you will get an introduction to computational fluid dynamics. (uis.no)
A computational fluid dynamics (CFD) model was developed to simulate the interaction between the ventilation airflow, the belt flame spread, and the water spray system in a mine entry. (cdc.gov)
In this study, computational fluid dynamics (CFD) modeling was conducted to optimize gas sampling locations for the early detection of spontaneous heating in longwall gob areas. (cdc.gov)

Weakly bound, atomic and molecular, clusters have been the subject of many studies to investigate structures, dynamics and energetics of nano-scale objects, with the goal to understand the evolution of their properties from isolated atoms to the bulk solid. (lu.se)

The candidate will be supervised by Yasaman Karami (Inria researcher) with expertise in analyzing proteins conformational dynamics and drug design [1,2], and Malika SmailTabonne (associate professor, University of Lorraine) expert in machine learning. (loria.fr)

Among those involved in the study on the part of Goethe University Frankfurt were first author Cindy Luisier, who came to the university on a Humboldt Research Fellowship, and Thibault Duretz, head of the Geodynamic Modeling Working Group at the Department of Geosciences. (innovations-report.com)
To study deformation mechanisms using molecular dynamics, very high strain rates have to be applied. (psi.ch)
Part II: Experimental study and model refinement. (mpg.de)
Amphiphilic lamellar model systems under dilation and compression: Molecular dynamics study. (mpg.de)
Panel members were provided with background information regarding ATSDR's current epidemiologic study, including activities conducted thus far, findings to date, and the role of modeling and historical reconstruction in the study. (cdc.gov)
This paper reports a modelling study of tumour volume dynamics in response to stereotactic ablative radiotherapy (SABR). (bvsalud.org)
Quasielastic incoherent neutron scattering (QENS) is a well-suited experimental method to study protein dynamics from the picosecond to several nanoseconds and in the Ångström length-scale. (lu.se)
This study investigates how limestone rock dust prevents the propagation of coal dust explosions by assessing its changes in chemical composition. (cdc.gov)
This study presents a reservoir modeling approach to investigate the relative effects of different coalbed parameters on the migration of methane into development entries, and shows that this technique can be applicable to different coalbeds. (cdc.gov)

They adopt complex dynamic behavior and their functions are directly linked to the arrangement of atoms in 3D (structure) and dynamics. (loria.fr)

Benayoun M, Cowan J.D, van Drongelen W, Wallace E. Avalanches in a stochastic model of spiking neurons. (springer.com)

For both proteins, the oxygen-17 relaxation depended only very weakly on pD, showing that ionic residues do not perturb hydration water dynamics more than other surface residues. (lu.se)

He is one of the core developers of several open-source software packages, including http://ipi-code.org and http://chemiscope.org , and proudly serves the atomistic modeling community as an associate editor of the Journal of Chemical Physics, as a moderator of the physics.chem-ph section of the arXiv, and as an editorial board member of Physical Review Materials. (epfl.ch)

This course is an introduction to thermodynamics for chemical engineering systems analysis. (queensu.ca)

We then focus on how these models have been used to explain and predict experimental and clinical phenomena within the field of epilepsy research. (springer.com)

Collaborative investigations of photophysics, photochemistry and ultrafast dynamics in molecular and heterogeneous systems carried out together with experimental colleagues. (lu.se)
Projects are often closely connected with experimental investigations of ultrafast reaction dynamics. (lu.se)

The method is applied mostly in chemical physics, materials science, and biophysics. (wikipedia.org)
I strongly believe in the tremendous potential of combining engineering (chemical, biomedical, mechanical), science (applied physics, applied mathematics, computer science, high-performance computing), medicine and biology in solving some of the most challenging research questions dealing with the early identification, diagnostics, and efficient treatment of various diseases in humans. (tudelft.nl)
Saša Kenjereš is a Full Professor of Applied Physics and Chemical Engineering at the Delft University of Technology, Delft, The Netherlands. (tudelft.nl)

The three stages of modelling:(a) model formulation, including the use of empirical information, (b) model fitting and (c) model validation. (bath.ac.uk)
Here we focus on techniques that seek to integrate computational modelling with experimental and clinical measures, as we believe this "systems approach" to epilepsy research is from where the most significant new advances, particularly with regards model validation, will occur. (springer.com)

Application of these methods to the analysis of distinguished model cases. (bath.ac.uk)
In Lund, we focus on developing spectroscopic methods and models to observe and understand the atmospheres of the hottest gas giant exoplanets exoplanets. (lu.se)
2. Model characterization i.e., methods to describe how rently being extended to integrate dose-response analysis. (cdc.gov)

Since 2013 he leads the laboratory for Computational Science and Modeling, in the institute of Materials at EPFL, that focuses on method development for atomistic materials modeling based on statistical mechanics and machine learning. (epfl.ch)

The main goal of this PhD project is to elucidate the conformational dynamics of protein-RNA complexes and to develop a method for understanding their allosteric communications. (loria.fr)
Therefore, characterizing the structure, dynamics and conformational changes of biomolecules can help understand the molecular mechanisms of underlying diseases, and hopefully prevent them by designing drugs. (loria.fr)
While major improvements have been introduced with the breakthrough of artificial intelligence (AlphaFold2 [3]), predicting conformational dynamics of biomolecules is still challenging. (loria.fr)

Available projects also include computational investigations of reaction mechanisms and reaction dynamics for solar energy conversion and catalysis/photocatalysis. (lu.se)

This module provides an introduction to the dynamics of entrainment, transport and deposition of non-cohesive and cohesive sediments in the ocean. (bangor.ac.uk)

The proposed deep learning model will be set up to address the characterization of dynamic properties of protein-RNA interactions at the 3D level. (loria.fr)
The results permit direct assignment of electronic and vibronic states and characterization of the excitation dynamics. (lu.se)

The most popular two-state spin-boson model could be built by mapping the all-atom anharmonic Hamiltonian onto a two-level system bilinearly coupled to a harmonic bath using the energy gap time correlation function. (aip.org)
In this paper, we extend the previously proposed approach for building three-state harmonic models for photoinduced charge transfer to the arbitrary number of electronic states with a globally shared bath and the system-bath couplings are scaled differently according to the reorganization energies between each pair of states. (aip.org)
I'm trying to model the pressures and motions in this system I'm working with. (crazyengineers.com)
This example page describes the default models (available on startup) for the DEplot[interactive] differential system tool. (maplesoft.com)
5 ps) dynamics of the system was studied with optical Transient Absorption and TR-WAXS. (dtu.dk)
ATSDR requested the panel of nine experts to provide input on the agency's groundwater resources and water-distribution system modeling activities conducted from March-December 2004 at U.S. Marine Corps (USMC) Base, Camp Lejeune, North Carolina. (cdc.gov)
ATSDR planned to extensively use water-distribution system models to estimate historical contaminant concentrations in the systems. (cdc.gov)
In this work, multidimensional spectra obtained from a six-porphyrin nanoring system are analyzed in detail with support from theoretical modeling. (lu.se)
submitted to government chemical review programmes at national, regional, and international levels as well as web links to national/regional classification results according to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS). (lu.se)
Overview of changes: After the previous peer review and public comment process was initiated, the Occupational Safety and Health Administration (OSHA) promulgated a revised Hazard Communication Standard aligned with the Globally Harmonized System of Classification and Labeling of Chemicals (GHS). (cdc.gov)

Bifurcation diagram of model (2) for $R=1$ , $d_{11}=1$ , $d_{12}=2$ , $d_{21}=2$ , $d_{22}=20$ . (aimsciences.org)

The MSH models are shown to provide a general and flexible framework for simulating nonadiabatic dynamics in complex systems. (aip.org)
As explained during the meeting, these present-day modeling activities are being conducted to enable ATSDR to historically reconstruct the water systems serving the base from 1968-1985. (cdc.gov)

Chemical shifts of carbon 1s ionization energies. (uib.no)

Molecular modeling is the field of characterizing structure of biomolecules. (loria.fr)

Laboratory-frame electron angular distributions: Probing the chemical environment through intramolecular electron scattering. (uib.no)

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20213

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20221

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