Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain , Joint Research Program in Computational Biology, Institute for Research in Biomedicine and Barcelona Supercomputing Center, Barcelona, Spain.|Laufer Center, Stony Brook University, Stony Brook, New York, United States of America.|Joint Research Program in Computational Biology, Institute for Research in Biomedicine and Barcelona Supercomputing Center, Barcelona, Spain.|Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California, United States of America.|Theoretische und Computergestxc3xbctzte Biophysik, Max-Planck-Institut fxc3xbcr Biophysikalische Chemie, Gxc3xb6ttingen, Germany.|Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain , Department of Biochemistry and Molecular Biology, University of Barcelona, Barcelona, Spain.|Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain , Joint Research Program in Computational Biology, Institute for Research in Biomedicine and Barcelona Supercomputing Center, Barcelona, Spain , Department of Biochemistry and Molecular Biology, University of Barcelona, Barcelona, Spain.