Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges

2020 ◽  
Vol 173 ◽  
pp. 109400
Author(s):  
Paolo Restuccia ◽  
Mauro Ferrario ◽  
Maria Clelia Righi
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Real Time ◽  
Real Time Monitoring ◽  
Tribochemical Reactions

scholarly journals Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations

2020 ◽  
Vol 124 (25) ◽  
pp. 13688-13694 ◽  
Author(s):  
Stefan Peeters ◽  
Paolo Restuccia ◽  
Sophie Loehlé ◽  
Benoit Thiebaut ◽  
M. C. Righi
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Lubricant Additives ◽  
Tribochemical Reactions

1618: Real-Time Monitoring of Nitric Oxide and Blood Flow During Ischemia-Reperfusion in the Rat Testis

2006 ◽  
Vol 175 (4S) ◽  
pp. 521-521
Author(s):  
Motoaki Saito ◽  
Tomoharu Kono ◽  
Yukako Kinoshita ◽  
Itaru Satoh ◽  
Keisuke Satoh
Keyword(s):  
Nitric Oxide ◽  
Blood Flow ◽  
Real Time ◽  
Ischemia Reperfusion ◽  
Real Time Monitoring ◽  
Rat Testis

GaN heteroepitaxy by remote plasma MOCVD : Real time monitoring by laser reflectance interferometry

2001 ◽  
Vol 11 (PR3) ◽  
pp. Pr3-1175-Pr3-1182 ◽  
Author(s):  
M. Losurdo ◽  
A. Grimaldi ◽  
M. Giangregorio ◽  
P. Capezzuto ◽  
G. Bruno
Keyword(s):  
Real Time ◽  
Real Time Monitoring ◽  
Remote Plasma ◽  
Laser Reflectance

INVESTIGATION OF HAND KINEMATICS TOWARDS FRONT CRAWL SWIMMING USING NON-INVASIVE REAL-TIME MONITORING SYSTEM

2014 ◽  
Author(s):  
Rozaimi Ghazali ◽  
◽  
Asiah Mohd Pilus ◽  
Wan Mohd Bukhari Wan Daud ◽  
Mohd Juzaila Abd Latif ◽  
...  
Keyword(s):  
Real Time ◽  
Monitoring System ◽  
Real Time Monitoring ◽  
Front Crawl ◽  
Non Invasive ◽  
Hand Kinematics

101-LB: Real-Time Monitoring of Cholesterol Levels Using a Microfluidic Device

Diabetes ◽  
2019 ◽  
Vol 68 (Supplement 1) ◽  
pp. 101-LB
Author(s):  
ABHINAV BHUSHAN ◽  
SONALI J. KARNIK
Keyword(s):  
Real Time ◽  
Microfluidic Device ◽  
Real Time Monitoring ◽  
Cholesterol Levels

On-the-Fly Determination of Active Region Centers in Adaptive-Partitioning QM/MM

2020 ◽  
Author(s):  
Zenghui Yang
Keyword(s):  
Quantum Mechanics ◽  
Active Region ◽  
Molecular Mechanics ◽  
Active Regions ◽  
Available Energy ◽  
Adaptive Partitioning ◽  
Different Levels

Quantum mechanics/molecular mechanics (QM/MM) methods partition the system into active and environmental regions and treat them with different levels of theory, achieving accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM methods allow on-the-fly changes to the QM/MM partitioning of the system. Many of the available energy-based AP-QM/MM methods partition the system according to distances to pre-chosen centers of active regions. For such AP-QM/MM methods, I develop an adaptive-center (AC) method that allows on-the-fly determination of the centers of active regions according to general geometrical or potential-related criteria, extending the range of application of energy-based AP-QM/MM methods to systems where active regions may occur or vanish during the simulation.

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

REALIZING IoT BASED REAL TIME MONITORING AND CONTROLLING SYSTEM

2017 ◽  
Vol 4 (4) ◽  
pp. 20
Author(s):  
KAVITHA T. ◽  
PREETHI D. LAVANYA ◽  
SARANYA S. ◽  
ANCY EVERT P.M. JONAH ◽  
◽  
...  
Keyword(s):  
Real Time ◽  
Real Time Monitoring ◽  
Controlling System
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