These methods include computational chemistry based on quantum mechanics, force field models based on statistical mechanics, molecular dynamics and Monte Carlo simulation, and mesoscopic ...

Sunburns and aging skin are obvious effects of exposure to harmful UV rays, tobacco smoke and other carcinogens. But the effects aren't just skin deep. Inside the body, DNA is literally being torn ...

Molecular modelling encompasses all theoretical methods and computational techniques used to mimic and study the structure and behaviour of molecules, ranging from small chemical systems to large ...

as well as thermodynamics, transport, and structural properties of materials. Textbook A.R. Leach, Molecular Modelling: Principles and Applications 2nd Edition Prentice Hall: Harlow, England 2001 ...

A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics (MD). This flexible surrogate model aims to reduce computational costs ...

Sapio Sciences, the science-aware™ lab informatics platform, today announced the integration of the NVIDIA BioNeMo platform ...

A team from Jiuhua Laboratory in China has developed a novel "Electronic Structure-Infused Network (ESIN)" model that accurately predicts the photoluminescence quantum yield (PLQY) of organic ...