<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

Journal of Chemical Theory and Computation - Tập 8 Số 9 - Trang 3314-3321 - 2012
Bill R. Miller1, T. Dwight McGee1, Jason Swails1, Nadine Homeyer2, Holger Gohlke2, Adrián E. Roitberg1
1Department of Chemistry, Quantum Theory Project, University of Florida , Gainesville, Florida 32611, United States.
2Institute of Pharmaceutical and Medicinal Chemistry, Department of Mathematics and Natural Sciences, Heinrich-Heine-University, 40225 Düsseldorf, Germany

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