Simulations Plus, Inc. develops drug discovery ... and Toxicity Predictor for chemistry-based computer program that takes molecular structures as inputs and predicts their properties; and MedChem ...

NMR is used in chemistry and related fields for high-resolution molecular structure determination and the study of molecular dynamics. Understanding how proteins are regulated remains a ...

Such techniques are dependent on a description of how the molecules will interact – a force field – and are popular in materials chemistry ... use metadynamics simulations and show that ...