An improved algorithm has been developed for assigning chemical structures to incoming entries to the Cambridge Structural Database, using only the information available in the ...
The apparent particle size of distorted crystallites varies from independence of θ and λ (particle-size broadening) to proportionality with λ cosec θ (distortion broadening) as ...
The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at n...
We use classical molecular dynamics and 16 combinations of force fields and water models to simulate a protein crystal observed by room-temperature X-ray diffraction. The high r...
The constant pressure molecular dynamics technique originally proposed by Andersen to study fluids and subsequently generalized by Parrinello and Rahman to deal with crystals of...
Social media, news, blog, policy document mentions