Below are selected publications from 2012; please check here to cite the use of Desmond
- • ö Osguthorpe, D.J.; Sherman, W.; Hagler, A.T., "Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering," Chem. Biol. Drug Des.,, 2012, 80(2), 182-193
- • ö Osguthorpe D.J.; Sherman, W.; Hagler, A.T., "Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols," J. Phys. Chem. B, 2012
- • ö Shivakumar, D.; Harder, E; Damm, W.; Friesner, R.A.; Sherman, W., "Improving the prediction of absolute solvation free energies using the Next Generation OPLS force field," J. Chem. Theory Comput., Article ASAP., 2012
- • ö Newman, A.H.; Beuming, T.; Banala, A.K.; Donthamsetti, P.; Pongetti, K.; LaBounty, A.; Levy, B.; Cao, J.; Michino, M.; Luedtke, R.P.; Javitch, J.A.; Shi, L., "Molecular determinants of selectivity and efficacy at the dopamine D3 receptor," J. Med. Chem., 2012, 55 (15), 6689–6699
- ö indicates papers (co)authored by Schrödinger scientist(s).