Simulation of Intramolecular Hydrogen Bond Dynamics in Manzamine A as a Sensitive Test for Charge Distribution Quality
NATURAL PRODUCT COMMUNICATIONS
Authors: Shulga, Dmitry A.; Osolodkin, Dmitry I.; Palyulin, Vladimir A.; Zefirov, Nikolay S.
Abstract
Subtle balance of inter- and intramolecular hydrogen bond strength in aqueous solutions often governs the structure and dynamics of molecular species used as potential drugs and in supramolecular applications. In silica molecular dynamics study of water solution of manzamine A has been performed with different atomic charges in order to investigate the influence of charge distribution choice on predicting qualitative and quantitative features of the simulated systems. Various well known charge schemes (MK-ESP, RESP, Mulliken, AMI-BCC, Gasteiger-Huckel, Gasteiger-Marsili, MMFF94, and Dynamic Electronegativity Relaxation - DENR) led to qualitatively different pictures of dynamic behavior of the intramolecular hydrogen bond. The reported calculation framework represents a relatively rare case where differences in charge distributions lead to noticeable differences in simulated properties, thus providing a useful test case for force field and charge distribution development, provided high quality experiments are conducted to use as references.
Microcontroller and App-Based Air Quality Monitoring System for Particulate Matter 2.5 (PM2.5) and Particulate Matter 1 (PM1)
2017 IEEE 9TH INTERNATIONAL CONFERENCE ON HUMANOID, NANOTECHNOLOGY, INFORMATION TECHNOLOGY, COMMUNICATION AND CONTROL, ENVIRONMENT AND MANAGEMENT (IEEE HNICEM)
Authors: Avendano, Glenn O.; Dela Cruz, Jennifer C.; Ballado, Alejandro H., Jr.; Atienza, Gerich Rommel Ulyzes L.; Paras, Audimar C.; Regala, Brian Jose G.; Uy, Ricardo C.
Abstract
Particulate matter," also known as particle pollution or PM, is a complex mixture of extremely small particles and liquid droplets. Particle pollution is made up of a number of components, including acids (such as nitrates and sulfates), organic chemicals, metals, and soil or dust particles. The size of particles is directly linked to their potential for causing health problems. Once inhaled, these particles can affect the heart and lungs and cause serious health effects. The purpose of the researchers is to provide a standalone device that can monitor Particulate Matter (PM) levels and provide a mobile application for end user to check the PM level of a specific location. The system of this project is a microcontroller based, and it has sensor that can detect concentrations of PM2.5 and PM1. For monitoring purposes, there will be a mobile application provided that shows real-time data gathered by the sensor. The device has a GSM MODULE that sends data to the Raspberry Pi(server) that is then connected to the internet. The mobile application receives real-time data from the sensor and gives notifications to the user if the concentration level of PM is still safe. The researchers conduct three tests in locations given by DENR. The three tests determine which location has high, medium and low concentration of Particulate Matter.