Journal of chemical information and modeling
29461814
Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an individual paramet...
BACKGROUND: Measuring and predicting pain volatility (fluctuation or variability in pain scores over time) can help improve pain management. Perceptions of pain and its consequent disabling effects are often heightened under the conditions of greater...
The ability for artificially reproducing human brain type signals' processing is one of the main challenges in modern information technology, being one of the milestones for developing global communicating networks and artificial intelligence. Electr...
Reference evapotranspiration (ETo) is a fundamental parameter for hydrological studies and irrigation management. The Penman-Monteith method is the standard to estimate ETo and requires several meteorological elements. In developing countries, the nu...
Proceedings of the National Academy of Sciences of the United States of America
33547237
Living systems at all scales aggregate in large numbers for a variety of functions including mating, predation, and survival. The majority of such systems consist of unconnected individuals that collectively flock, school, or swarm. However, some agg...
The accurate prediction of standard vaporization enthalpy (ΔH°) for volatile organic compounds (VOCs) is of paramount importance in environmental chemistry, industrial applications and regulatory compliance. To overcome traditional experimental metho...