Attraction or repulsion? New method predicts interaction energy of large molecules

Attraction or repulsion? New method predicts interaction energy of large molecules - Krzysztof Szalewicz, professor of physics and astronomy at the University of Delaware, and Rafal Podeszwa of the University of Silesia Institute of Chemistry in Poland have developed and validated a more accurate method for predicting the interaction energy of large molecules, such as biomolecules used to develop new drugs. Reference: R. Podeszwa and K. Szalewicz. Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies, Journal of Chemical Physics, 2012; 136 (16): 161102 DOI: 10.1063/1.4707166